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

C17H16ClN5O — CID 4547122

IUPAC5-amino-N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)triazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)NCc3ccccc3Cl)c2N)c1
InChIInChI=1S/C17H16ClN5O/c1-11-5-4-7-13(9-11)23-16(19)15(21-22-23)17(24)20-10-12-6-2-3-8-14(12)18/h2-9H,10,19H2,1H3,(H,20,24)
InChIKeyFKKTVVSOPXUAIL-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.74
Rot. Bonds4

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

5-amino-N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)triazole-4-carboxamide (PubChem CID 4547122) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 5-amino-N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)triazole-4-carboxamide
PubChem CID4547122
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name5-amino-N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)triazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)NCc3ccccc3Cl)c2N)c1
InChIInChI=1S/C17H16ClN5O/c1-11-5-4-7-13(9-11)23-16(19)15(21-22-23)17(24)20-10-12-6-2-3-8-14(12)18/h2-9H,10,19H2,1H3,(H,20,24)
InChIKeyFKKTVVSOPXUAIL-UHFFFAOYSA-N
XLogP2.74
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)triazole-4-carboxamide (CID 4547122) is 5-amino-N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)triazole-4-carboxamide is Cc1cccc(-n2nnc(C(=O)NCc3ccccc3Cl)c2N)c1.
What is the InChIKey of 5-amino-N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)triazole-4-carboxamide?
The InChIKey is FKKTVVSOPXUAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-11-5-4-7-13(9-11)23-16(19)15(21-22-23)17(24)20-10-12-6-2-3-8-14(12)18/h2-9H,10,19H2,1H3,(H,20,24).
What are the key properties of 5-amino-N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)triazole-4-carboxamide?
5-amino-N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)triazole-4-carboxamide has a molecular weight of 341.80 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 4547122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).