4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide

C14H10N6O — CID 75445109

IUPAC4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)Nc2nncn2-c2ccccc2)c1
InChIInChI=1S/C14H10N6O/c15-7-10-6-12(16-8-10)13(21)18-14-19-17-9-20(14)11-4-2-1-3-5-11/h1-6,8-9,16H,(H,18,19,21)
InChIKeyKBNOIEVHJNBUKC-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.72
Rot. Bonds3

About 4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide

4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide (PubChem CID 75445109) has the molecular formula C14H10N6O and a molecular weight of 278.28 g/mol. Its IUPAC name is 4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide
PubChem CID75445109
Molecular FormulaC14H10N6O
Molecular Weight278.28 g/mol
Exact Mass278.09
IUPAC Name4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)Nc2nncn2-c2ccccc2)c1
InChIInChI=1S/C14H10N6O/c15-7-10-6-12(16-8-10)13(21)18-14-19-17-9-20(14)11-4-2-1-3-5-11/h1-6,8-9,16H,(H,18,19,21)
InChIKeyKBNOIEVHJNBUKC-UHFFFAOYSA-N
XLogP1.72
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide (CID 75445109) is 4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide is N#Cc1c[nH]c(C(=O)Nc2nncn2-c2ccccc2)c1.
What is the InChIKey of 4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is KBNOIEVHJNBUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O/c15-7-10-6-12(16-8-10)13(21)18-14-19-17-9-20(14)11-4-2-1-3-5-11/h1-6,8-9,16H,(H,18,19,21).
What are the key properties of 4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide?
4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 278.28 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 75445109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).