4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide

C12H12N6O — CID 136535076

IUPAC4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)NC2(c3ncn[nH]3)CCC2)c1
InChIInChI=1S/C12H12N6O/c13-5-8-4-9(14-6-8)10(19)17-12(2-1-3-12)11-15-7-16-18-11/h4,6-7,14H,1-3H2,(H,17,19)(H,15,16,18)
InChIKeyLPDFHQNBXKJYDV-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.81
Rot. Bonds3

About 4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide

4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide (PubChem CID 136535076) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide
PubChem CID136535076
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)NC2(c3ncn[nH]3)CCC2)c1
InChIInChI=1S/C12H12N6O/c13-5-8-4-9(14-6-8)10(19)17-12(2-1-3-12)11-15-7-16-18-11/h4,6-7,14H,1-3H2,(H,17,19)(H,15,16,18)
InChIKeyLPDFHQNBXKJYDV-UHFFFAOYSA-N
XLogP0.81
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide (CID 136535076) is 4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide is N#Cc1c[nH]c(C(=O)NC2(c3ncn[nH]3)CCC2)c1.
What is the InChIKey of 4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide?
The InChIKey is LPDFHQNBXKJYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c13-5-8-4-9(14-6-8)10(19)17-12(2-1-3-12)11-15-7-16-18-11/h4,6-7,14H,1-3H2,(H,17,19)(H,15,16,18).
What are the key properties of 4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide has a molecular weight of 256.27 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 136535076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).