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

C18H16F3N5O3 — CID 4081975

IUPAC5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)c2N)c1
InChIInChI=1S/C18H16F3N5O3/c1-28-14-4-2-3-11(9-14)10-23-17(27)15-16(22)26(25-24-15)12-5-7-13(8-6-12)29-18(19,20)21/h2-9H,10,22H2,1H3,(H,23,27)
InChIKeyUGZLNTISWNFMOT-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.69
Rot. Bonds6

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

5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide (PubChem CID 4081975) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is 5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
PubChem CID4081975
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)c2N)c1
InChIInChI=1S/C18H16F3N5O3/c1-28-14-4-2-3-11(9-14)10-23-17(27)15-16(22)26(25-24-15)12-5-7-13(8-6-12)29-18(19,20)21/h2-9H,10,22H2,1H3,(H,23,27)
InChIKeyUGZLNTISWNFMOT-UHFFFAOYSA-N
XLogP2.69
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 4076320
5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 4081976
5-amino-1-(4-fluorophenyl)-N-(3-methoxyphenyl)triazole-4-carboxamide
CID 17015784
5-amino-N-benzyl-1-phenyltriazole-4-carboxamide
CID 17015753
N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369978
5-amino-N-benzyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 3238804
3,5-diamino-N-[(3-methoxyphenyl)methyl]benzamide
CID 61102924
5-amino-N-[(3-methoxyphenyl)methyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 2134784
1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53123727
ethane;2,2,2-trifluoro-N-[(3-methoxyphenyl)methyl]acetamide
CID 143097704
4-amino-3-N-[(3-methoxyphenyl)methyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 46395404
N-[(3-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914710

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide (CID 4081975) is 5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide is COc1cccc(CNC(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)c2N)c1.
What is the InChIKey of 5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The InChIKey is UGZLNTISWNFMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-28-14-4-2-3-11(9-14)10-23-17(27)15-16(22)26(25-24-15)12-5-7-13(8-6-12)29-18(19,20)21/h2-9H,10,22H2,1H3,(H,23,27).
What are the key properties of 5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide has a molecular weight of 407.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 4081975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).