2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide

C16H12N6O — CID 168522742

IUPAC2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
SMILESN#CCC(=O)Nc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C16H12N6O/c17-8-7-14(23)19-13-5-3-11(4-6-13)15-20-16(22-21-15)12-2-1-9-18-10-12/h1-6,9-10H,7H2,(H,19,23)(H,20,21,22)
InChIKeyITOCHNAGMRWCPZ-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.39
Rot. Bonds4

About 2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide

2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide (PubChem CID 168522742) has the molecular formula C16H12N6O and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
PubChem CID168522742
Molecular FormulaC16H12N6O
Molecular Weight304.31 g/mol
Exact Mass304.11
IUPAC Name2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
SMILESN#CCC(=O)Nc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C16H12N6O/c17-8-7-14(23)19-13-5-3-11(4-6-13)15-20-16(22-21-15)12-2-1-9-18-10-12/h1-6,9-10H,7H2,(H,19,23)(H,20,21,22)
InChIKeyITOCHNAGMRWCPZ-UHFFFAOYSA-N
XLogP2.39
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609110
4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid
CID 177307387
cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95390981
1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol
CID 168639271
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 55499088
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[(2-cyanoacetyl)amino]benzoate
CID 55487736
2-cyano-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 168520871
methyl 3-amino-4-cyano-1-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 168548667
N-[3-[(2-cyanoacetyl)amino]phenyl]pyridine-3-carboxamide
CID 108922649
2-cyano-N-(4-naphthalen-2-ylphenyl)acetamide
CID 168520254
3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 918282

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide?
The IUPAC name of 2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide (CID 168522742) is 2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide is N#CCC(=O)Nc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1.
What is the InChIKey of 2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide?
The InChIKey is ITOCHNAGMRWCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O/c17-8-7-14(23)19-13-5-3-11(4-6-13)15-20-16(22-21-15)12-2-1-9-18-10-12/h1-6,9-10H,7H2,(H,19,23)(H,20,21,22).
What are the key properties of 2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide?
2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide has a molecular weight of 304.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide is sourced from PubChem (CID 168522742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).