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303996-78-3 | (2E)-3-(pyridin-4-yl)-2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}prop-2-enenitrile
CAS No: 303996-78-3 Catalog No: AG00INMA MDL No:MFCD00173131
Product Description
Catalog Number:
AG00INMA
Chemical Name:
(2E)-3-(pyridin-4-yl)-2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}prop-2-enenitrile
CAS Number:
303996-78-3
Molecular Formula:
C13H10N8
Molecular Weight:
278.2721
MDL Number:
MFCD00173131
IUPAC Name:
3-pyridin-4-yl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
InChI:
InChI=1S/C13H10N8/c14-6-11(5-10-1-3-15-4-2-10)13-18-12(19-20-13)7-21-9-16-8-17-21/h1-5,8-9H,7H2,(H,18,19,20)
InChI Key:
FOWSJPLYCGSSDF-UHFFFAOYSA-N
SMILES:
N#C/C(=C\c1ccncc1)/c1n[nH]c(n1)Cn1cncn1
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.103g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
278.279g/mol
Monoisotopic Mass:
278.103g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.4
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