5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide

C18H18BrN5O — CID 7386131

IUPAC5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide
SMILESCCc1cccc(NC(=O)c2nnn(Cc3cccc(Br)c3)c2N)c1
InChIInChI=1S/C18H18BrN5O/c1-2-12-5-4-8-15(10-12)21-18(25)16-17(20)24(23-22-16)11-13-6-3-7-14(19)9-13/h3-10H,2,11,20H2,1H3,(H,21,25)
InChIKeyTUABTIXVRNNHQH-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.49
Rot. Bonds5

About 5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide

5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide (PubChem CID 7386131) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is 5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide
PubChem CID7386131
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide
SMILESCCc1cccc(NC(=O)c2nnn(Cc3cccc(Br)c3)c2N)c1
InChIInChI=1S/C18H18BrN5O/c1-2-12-5-4-8-15(10-12)21-18(25)16-17(20)24(23-22-16)11-13-6-3-7-14(19)9-13/h3-10H,2,11,20H2,1H3,(H,21,25)
InChIKeyTUABTIXVRNNHQH-UHFFFAOYSA-N
XLogP3.49
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-[(2-chlorophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide
CID 7386108
5-amino-1-[(3-chlorophenyl)methyl]-N-(4-ethylphenyl)triazole-4-carboxamide
CID 7386062
5-amino-N-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 7386138
5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide
CID 7386065
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide
CID 20862674
5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 7386140
methyl 4-[[5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]benzoate
CID 7386162
5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927803
5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide
CID 20862629
5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide
CID 22423829
1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603124
1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061233

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide (CID 7386131) is 5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide is CCc1cccc(NC(=O)c2nnn(Cc3cccc(Br)c3)c2N)c1.
What is the InChIKey of 5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide?
The InChIKey is TUABTIXVRNNHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O/c1-2-12-5-4-8-15(10-12)21-18(25)16-17(20)24(23-22-16)11-13-6-3-7-14(19)9-13/h3-10H,2,11,20H2,1H3,(H,21,25).
What are the key properties of 5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide?
5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide has a molecular weight of 400.28 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 7386131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).