4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C17H16FN5O2 — CID 35842074

IUPAC4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2n[nH]c(-c3ccc(F)cc3)n2)c1C
InChIInChI=1S/C17H16FN5O2/c1-8-13(10(3)24)9(2)19-14(8)16(25)21-17-20-15(22-23-17)11-4-6-12(18)7-5-11/h4-7,19H,1-3H3,(H2,20,21,22,23,25)
InChIKeyXOKVEMCGBBVGFH-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.01
Rot. Bonds4

About 4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 35842074) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is 4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID35842074
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2n[nH]c(-c3ccc(F)cc3)n2)c1C
InChIInChI=1S/C17H16FN5O2/c1-8-13(10(3)24)9(2)19-14(8)16(25)21-17-20-15(22-23-17)11-4-6-12(18)7-5-11/h4-7,19H,1-3H3,(H2,20,21,22,23,25)
InChIKeyXOKVEMCGBBVGFH-UHFFFAOYSA-N
XLogP3.01
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 35842074) is 4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2n[nH]c(-c3ccc(F)cc3)n2)c1C.
What is the InChIKey of 4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is XOKVEMCGBBVGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c1-8-13(10(3)24)9(2)19-14(8)16(25)21-17-20-15(22-23-17)11-4-6-12(18)7-5-11/h4-7,19H,1-3H3,(H2,20,21,22,23,25).
What are the key properties of 4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 341.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 35842074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).