1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide

C19H18F2N4O2 — CID 18779501

IUPAC1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide
SMILESCC(C)N(C(=O)n1cnn(Cc2ccccc2)c1=O)c1ccc(F)cc1F
InChIInChI=1S/C19H18F2N4O2/c1-13(2)25(17-9-8-15(20)10-16(17)21)19(27)23-12-22-24(18(23)26)11-14-6-4-3-5-7-14/h3-10,12-13H,11H2,1-2H3
InChIKeyPOKAPQXLOXZQQB-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.25
Rot. Bonds4

About 1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide

1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide (PubChem CID 18779501) has the molecular formula C19H18F2N4O2 and a molecular weight of 372.38 g/mol. Its IUPAC name is 1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide
PubChem CID18779501
Molecular FormulaC19H18F2N4O2
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide
SMILESCC(C)N(C(=O)n1cnn(Cc2ccccc2)c1=O)c1ccc(F)cc1F
InChIInChI=1S/C19H18F2N4O2/c1-13(2)25(17-9-8-15(20)10-16(17)21)19(27)23-12-22-24(18(23)26)11-14-6-4-3-5-7-14/h3-10,12-13H,11H2,1-2H3
InChIKeyPOKAPQXLOXZQQB-UHFFFAOYSA-N
XLogP3.25
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide (CID 18779501) is 1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide is CC(C)N(C(=O)n1cnn(Cc2ccccc2)c1=O)c1ccc(F)cc1F.
What is the InChIKey of 1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide?
The InChIKey is POKAPQXLOXZQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O2/c1-13(2)25(17-9-8-15(20)10-16(17)21)19(27)23-12-22-24(18(23)26)11-14-6-4-3-5-7-14/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide?
1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide has a molecular weight of 372.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide is sourced from PubChem (CID 18779501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).