1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide

C18H17N7O — CID 86793946

IUPAC1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)NCCc3nc(-c4ccccc4)n[nH]3)ccc21
InChIInChI=1S/C18H17N7O/c1-25-15-8-7-13(11-14(15)21-24-25)18(26)19-10-9-16-20-17(23-22-16)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,19,26)(H,20,22,23)
InChIKeyPUARFGVMGAKGLP-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.73
Rot. Bonds5

About 1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide

1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide (PubChem CID 86793946) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide
PubChem CID86793946
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)NCCc3nc(-c4ccccc4)n[nH]3)ccc21
InChIInChI=1S/C18H17N7O/c1-25-15-8-7-13(11-14(15)21-24-25)18(26)19-10-9-16-20-17(23-22-16)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,19,26)(H,20,22,23)
InChIKeyPUARFGVMGAKGLP-UHFFFAOYSA-N
XLogP1.73
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 53008569
N-butyl-1-methylbenzotriazole-5-carboxamide
CID 71933405
N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide
CID 119404950
5-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazine-2-carboxamide
CID 75508286
1-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzotriazole-5-carboxamide
CID 28666996
N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 46354883
3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 75485072
1-methyl-N-(3-pyridin-2-ylpropyl)benzotriazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 154892565
3-hydroxy-4-methyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 167842332
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-methylbenzotriazole-5-carboxamide
CID 111565667
N-(2-amino-2-methylpropyl)-1-methylbenzotriazole-5-carboxamide;hydrochloride
CID 119625904
3,5-dimethoxy-N-[2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide
CID 53090148

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide (CID 86793946) is 1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide is Cn1nnc2cc(C(=O)NCCc3nc(-c4ccccc4)n[nH]3)ccc21.
What is the InChIKey of 1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide?
The InChIKey is PUARFGVMGAKGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O/c1-25-15-8-7-13(11-14(15)21-24-25)18(26)19-10-9-16-20-17(23-22-16)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,19,26)(H,20,22,23).
What are the key properties of 1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide?
1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide has a molecular weight of 347.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 86793946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).