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1245649-69-7 | 1H-1,2,4-Triazole-3-carboxylic acid, 1-[3-(1-methylethyl)phenyl]-, ethyl ester
CAS No: 1245649-69-7 Catalog No: AG000MD1 MDL No:
Product Description
Catalog Number:
AG000MD1
Chemical Name:
1H-1,2,4-Triazole-3-carboxylic acid, 1-[3-(1-methylethyl)phenyl]-, ethyl ester
CAS Number:
1245649-69-7
Molecular Formula:
C14H17N3O2
Molecular Weight:
259.3037
IUPAC Name:
ethyl 1-(3-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylate
InChI:
InChI=1S/C14H17N3O2/c1-4-19-14(18)13-15-9-17(16-13)12-7-5-6-11(8-12)10(2)3/h5-10H,4H2,1-3H3
InChI Key:
RQGLCIJXGJKWGA-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ncn(n1)c1cccc(c1)C(C)C
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.132g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
259.309g/mol
Monoisotopic Mass:
259.132g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
57A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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