N-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide

C18H18N4O2 — CID 25147945

IUPACN-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1O
InChIInChI=1S/C18H18N4O2/c1-13-17(18(24)19-11-14-7-3-2-4-8-14)20-21-22(13)12-15-9-5-6-10-16(15)23/h2-10,23H,11-12H2,1H3,(H,19,24)
InChIKeyYAVCANMPDRWCLC-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.27
Rot. Bonds5

About N-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide

N-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide (PubChem CID 25147945) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide
PubChem CID25147945
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1O
InChIInChI=1S/C18H18N4O2/c1-13-17(18(24)19-11-14-7-3-2-4-8-14)20-21-22(13)12-15-9-5-6-10-16(15)23/h2-10,23H,11-12H2,1H3,(H,19,24)
InChIKeyYAVCANMPDRWCLC-UHFFFAOYSA-N
XLogP2.27
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze N-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide (CID 25147945) is N-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1O.
What is the InChIKey of N-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is YAVCANMPDRWCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-13-17(18(24)19-11-14-7-3-2-4-8-14)20-21-22(13)12-15-9-5-6-10-16(15)23/h2-10,23H,11-12H2,1H3,(H,19,24).
What are the key properties of N-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
N-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2-hydroxyphenyl)methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 25147945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).