1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide

C20H21FN4O2 — CID 15457296

IUPAC1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide
SMILESCc1cccc(-n2ncn(C(=O)N(c3ccc(F)cc3)C(C)C)c2=O)c1C
InChIInChI=1S/C20H21FN4O2/c1-13(2)24(17-10-8-16(21)9-11-17)19(26)23-12-22-25(20(23)27)18-7-5-6-14(3)15(18)4/h5-13H,1-4H3
InChIKeyDKOAISQHRXCAPD-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.67
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide

1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide (PubChem CID 15457296) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide
PubChem CID15457296
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide
SMILESCc1cccc(-n2ncn(C(=O)N(c3ccc(F)cc3)C(C)C)c2=O)c1C
InChIInChI=1S/C20H21FN4O2/c1-13(2)24(17-10-8-16(21)9-11-17)19(26)23-12-22-25(20(23)27)18-7-5-6-14(3)15(18)4/h5-13H,1-4H3
InChIKeyDKOAISQHRXCAPD-UHFFFAOYSA-N
XLogP3.67
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide?
The IUPAC name of 1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide (CID 15457296) is 1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide?
The canonical SMILES for 1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide is Cc1cccc(-n2ncn(C(=O)N(c3ccc(F)cc3)C(C)C)c2=O)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide?
The InChIKey is DKOAISQHRXCAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-13(2)24(17-10-8-16(21)9-11-17)19(26)23-12-22-25(20(23)27)18-7-5-6-14(3)15(18)4/h5-13H,1-4H3.
What are the key properties of 1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide?
1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide has a molecular weight of 368.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-N-(4-fluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide is sourced from PubChem (CID 15457296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).