1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide

C18H14FN5O2 — CID 9490503

IUPAC1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide
SMILESCc1nc2cc(NC(=O)c3nc(C)n(-c4ccc(F)cc4)n3)ccc2o1
InChIInChI=1S/C18H14FN5O2/c1-10-20-17(23-24(10)14-6-3-12(19)4-7-14)18(25)22-13-5-8-16-15(9-13)21-11(2)26-16/h3-9H,1-2H3,(H,22,25)
InChIKeyIBXDIMVUGRFBRE-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.42
Rot. Bonds3

About 1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 9490503) has the molecular formula C18H14FN5O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide
PubChem CID9490503
Molecular FormulaC18H14FN5O2
Molecular Weight351.34 g/mol
Exact Mass351.11
IUPAC Name1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide
SMILESCc1nc2cc(NC(=O)c3nc(C)n(-c4ccc(F)cc4)n3)ccc2o1
InChIInChI=1S/C18H14FN5O2/c1-10-20-17(23-24(10)14-6-3-12(19)4-7-14)18(25)22-13-5-8-16-15(9-13)21-11(2)26-16/h3-9H,1-2H3,(H,22,25)
InChIKeyIBXDIMVUGRFBRE-UHFFFAOYSA-N
XLogP3.42
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 56944736
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide (CID 9490503) is 1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide is Cc1nc2cc(NC(=O)c3nc(C)n(-c4ccc(F)cc4)n3)ccc2o1.
What is the InChIKey of 1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide?
The InChIKey is IBXDIMVUGRFBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2/c1-10-20-17(23-24(10)14-6-3-12(19)4-7-14)18(25)22-13-5-8-16-15(9-13)21-11(2)26-16/h3-9H,1-2H3,(H,22,25).
What are the key properties of 1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 351.34 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 9490503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).