2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide

C19H16FN7O2 — CID 71856711

IUPAC2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide
SMILESCOc1ccc(-n2cc(CNC(=O)c3cnn(-c4ccc(F)cc4)n3)nn2)cc1
InChIInChI=1S/C19H16FN7O2/c1-29-17-8-6-15(7-9-17)26-12-14(23-25-26)10-21-19(28)18-11-22-27(24-18)16-4-2-13(20)3-5-16/h2-9,11-12H,10H2,1H3,(H,21,28)
InChIKeyXAGUBKRPSYKSBH-UHFFFAOYSA-N
MW393.38 g/mol
LogP1.93
Rot. Bonds6

About 2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide

2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide (PubChem CID 71856711) has the molecular formula C19H16FN7O2 and a molecular weight of 393.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide
PubChem CID71856711
Molecular FormulaC19H16FN7O2
Molecular Weight393.38 g/mol
Exact Mass393.13
IUPAC Name2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide
SMILESCOc1ccc(-n2cc(CNC(=O)c3cnn(-c4ccc(F)cc4)n3)nn2)cc1
InChIInChI=1S/C19H16FN7O2/c1-29-17-8-6-15(7-9-17)26-12-14(23-25-26)10-21-19(28)18-11-22-27(24-18)16-4-2-13(20)3-5-16/h2-9,11-12H,10H2,1H3,(H,21,28)
InChIKeyXAGUBKRPSYKSBH-UHFFFAOYSA-N
XLogP1.93
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide (CID 71856711) is 2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide is COc1ccc(-n2cc(CNC(=O)c3cnn(-c4ccc(F)cc4)n3)nn2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide?
The InChIKey is XAGUBKRPSYKSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN7O2/c1-29-17-8-6-15(7-9-17)26-12-14(23-25-26)10-21-19(28)18-11-22-27(24-18)16-4-2-13(20)3-5-16/h2-9,11-12H,10H2,1H3,(H,21,28).
What are the key properties of 2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide?
2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide has a molecular weight of 393.38 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 71856711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).