5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

C18H15ClF3N5O2 — CID 2134354

IUPAC5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1nnn(Cc2cccc(C(F)(F)F)c2)c1N
InChIInChI=1S/C18H15ClF3N5O2/c1-29-14-6-5-12(19)8-13(14)24-17(28)15-16(23)27(26-25-15)9-10-3-2-4-11(7-10)18(20,21)22/h2-8H,9,23H2,1H3,(H,24,28)
InChIKeyUHWTTXPQLHKMJS-UHFFFAOYSA-N
MW425.80 g/mol
LogP3.84
Rot. Bonds5

About 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 2134354) has the molecular formula C18H15ClF3N5O2 and a molecular weight of 425.80 g/mol. Its IUPAC name is 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID2134354
Molecular FormulaC18H15ClF3N5O2
Molecular Weight425.80 g/mol
Exact Mass425.09
IUPAC Name5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1nnn(Cc2cccc(C(F)(F)F)c2)c1N
InChIInChI=1S/C18H15ClF3N5O2/c1-29-14-6-5-12(19)8-13(14)24-17(28)15-16(23)27(26-25-15)9-10-3-2-4-11(7-10)18(20,21)22/h2-8H,9,23H2,1H3,(H,24,28)
InChIKeyUHWTTXPQLHKMJS-UHFFFAOYSA-N
XLogP3.84
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.80
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (CID 2134354) is 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is COc1ccc(Cl)cc1NC(=O)c1nnn(Cc2cccc(C(F)(F)F)c2)c1N.
What is the InChIKey of 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is UHWTTXPQLHKMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O2/c1-29-14-6-5-12(19)8-13(14)24-17(28)15-16(23)27(26-25-15)9-10-3-2-4-11(7-10)18(20,21)22/h2-8H,9,23H2,1H3,(H,24,28).
What are the key properties of 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 425.80 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(5-chloro-2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 2134354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).