4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide

C17H17N5O2 — CID 78860169

IUPAC4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide
SMILESCC(=O)c1cc(C(=O)Nc2ccc(Cn3cncn3)cc2)n(C)c1
InChIInChI=1S/C17H17N5O2/c1-12(23)14-7-16(21(2)9-14)17(24)20-15-5-3-13(4-6-15)8-22-11-18-10-19-22/h3-7,9-11H,8H2,1-2H3,(H,20,24)
InChIKeyLEBFONKUFIZJBZ-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.12
Rot. Bonds5

About 4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide

4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide (PubChem CID 78860169) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide
PubChem CID78860169
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide
SMILESCC(=O)c1cc(C(=O)Nc2ccc(Cn3cncn3)cc2)n(C)c1
InChIInChI=1S/C17H17N5O2/c1-12(23)14-7-16(21(2)9-14)17(24)20-15-5-3-13(4-6-15)8-22-11-18-10-19-22/h3-7,9-11H,8H2,1-2H3,(H,20,24)
InChIKeyLEBFONKUFIZJBZ-UHFFFAOYSA-N
XLogP2.12
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide (CID 78860169) is 4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide is CC(=O)c1cc(C(=O)Nc2ccc(Cn3cncn3)cc2)n(C)c1.
What is the InChIKey of 4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide?
The InChIKey is LEBFONKUFIZJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-12(23)14-7-16(21(2)9-14)17(24)20-15-5-3-13(4-6-15)8-22-11-18-10-19-22/h3-7,9-11H,8H2,1-2H3,(H,20,24).
What are the key properties of 4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide?
4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide is sourced from PubChem (CID 78860169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).