5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide

C18H18ClN5O — CID 7386091

IUPAC5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(Cc3ccccc3Cl)c2N)cc1C
InChIInChI=1S/C18H18ClN5O/c1-11-7-8-14(9-12(11)2)21-18(25)16-17(20)24(23-22-16)10-13-5-3-4-6-15(13)19/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKeyMTSBFMUQEPFFQY-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.43
Rot. Bonds4

About 5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide

5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide (PubChem CID 7386091) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide
PubChem CID7386091
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(Cc3ccccc3Cl)c2N)cc1C
InChIInChI=1S/C18H18ClN5O/c1-11-7-8-14(9-12(11)2)21-18(25)16-17(20)24(23-22-16)10-13-5-3-4-6-15(13)19/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKeyMTSBFMUQEPFFQY-UHFFFAOYSA-N
XLogP3.43
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.43
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-N-(3,4-dimethoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carboxamide
CID 7386220
5-amino-N-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20862642
5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927803
5-amino-1-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 2815312
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 20923733
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,4-dimethylphenyl)urea
CID 17374961
5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 7385903
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,5-dimethylphenyl)triazole-4-carboxamide
CID 20923831
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(4-bromo-3-methylphenyl)triazole-4-carboxamide
CID 16800037
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927834
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)urea
CID 47192222

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide (CID 7386091) is 5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide is Cc1ccc(NC(=O)c2nnn(Cc3ccccc3Cl)c2N)cc1C.
What is the InChIKey of 5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide?
The InChIKey is MTSBFMUQEPFFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-11-7-8-14(9-12(11)2)21-18(25)16-17(20)24(23-22-16)10-13-5-3-4-6-15(13)19/h3-9H,10,20H2,1-2H3,(H,21,25).
What are the key properties of 5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide?
5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide has a molecular weight of 355.83 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 7386091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).