5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide

C18H18FN5O3 — CID 7386140

IUPAC5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nnn(Cc3cccc(F)c3)c2N)cc1OC
InChIInChI=1S/C18H18FN5O3/c1-26-14-7-6-13(9-15(14)27-2)21-18(25)16-17(20)24(23-22-16)10-11-4-3-5-12(19)8-11/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKeyMBLRZJZGPOUDBU-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.32
Rot. Bonds6

About 5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide

5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide (PubChem CID 7386140) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is 5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
PubChem CID7386140
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Name5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nnn(Cc3cccc(F)c3)c2N)cc1OC
InChIInChI=1S/C18H18FN5O3/c1-26-14-7-6-13(9-15(14)27-2)21-18(25)16-17(20)24(23-22-16)10-11-4-3-5-12(19)8-11/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKeyMBLRZJZGPOUDBU-UHFFFAOYSA-N
XLogP2.32
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate
CID 7386162
5-amino-N-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 7386138
5-amino-N-(3,4-dimethoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carboxamide
CID 7386220
5-amino-1-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
CID 2134328
5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 16798697
5-amino-1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)triazole-4-carboxamide
CID 7385975
5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927803
5-amino-N-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20862642
5-amino-1-[(3-chlorophenyl)methyl]-N-(4-ethylphenyl)triazole-4-carboxamide
CID 7386062
5-amino-1-[[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-fluorophenyl)triazole-4-carboxamide
CID 91887061
5-amino-N-(3,4-dimethoxyphenyl)-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
CID 46393338
5-amino-N-(4-fluorophenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923628

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide (CID 7386140) is 5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide is COc1ccc(NC(=O)c2nnn(Cc3cccc(F)c3)c2N)cc1OC.
What is the InChIKey of 5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is MBLRZJZGPOUDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-26-14-7-6-13(9-15(14)27-2)21-18(25)16-17(20)24(23-22-16)10-11-4-3-5-12(19)8-11/h3-9H,10,20H2,1-2H3,(H,21,25).
What are the key properties of 5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide?
5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 371.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 7386140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).