CAS 113934-25-1 | 1H-1,2,3-Triazole-4-carboxaldehyde, 1-(4-methylphenyl)- | CAS Number 113934-25-1

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113934-25-1 | 1H-1,2,3-Triazole-4-carboxaldehyde, 1-(4-methylphenyl)-

CAS No: 113934-25-1 Catalog No: AG000A3T MDL No:

Product Description

Catalog Number:

AG000A3T

Chemical Name:

1H-1,2,3-Triazole-4-carboxaldehyde, 1-(4-methylphenyl)-

CAS Number:

113934-25-1

Molecular Formula:

C10H9N3O

Molecular Weight:

187.1980

IUPAC Name:

1-(4-methylphenyl)triazole-4-carbaldehyde

InChI:

InChI=1S/C10H9N3O/c1-8-2-4-10(5-3-8)13-6-9(7-14)11-12-13/h2-7H,1H3

InChI Key:

QADMLFUJSLSFBQ-UHFFFAOYSA-N

SMILES:

O=Cc1nnn(c1)c1ccc(cc1)C

Properties

Complexity:

202

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

187.075g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

187.202g/mol

Monoisotopic Mass:

187.075g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

47.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.5

Literature

Title	Journal
Novel 1,2,3-triazole derivatives for use against Mycobacterium tuberculosis H37Rv (ATCC 27294) strain.	Journal of medicinal chemistry 20110908
Synthesis, tuberculosis inhibitory activity, and SAR study of N-substituted-phenyl-1,2,3-triazole derivatives.	Bioorganic & medicinal chemistry 20061215