N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide

C16H12N6OS — CID 38781994

IUPACN-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(Nc1cccc(-n2cc[nH]c2=S)c1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H12N6OS/c23-15(10-4-5-13-14(8-10)20-21-19-13)18-11-2-1-3-12(9-11)22-7-6-17-16(22)24/h1-9H,(H,17,24)(H,18,23)(H,19,20,21)
InChIKeyJUIRWTGFBPCAKL-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.06
Rot. Bonds3

About N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide

N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide (PubChem CID 38781994) has the molecular formula C16H12N6OS and a molecular weight of 336.38 g/mol. Its IUPAC name is N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide
PubChem CID38781994
Molecular FormulaC16H12N6OS
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC NameN-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(Nc1cccc(-n2cc[nH]c2=S)c1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H12N6OS/c23-15(10-4-5-13-14(8-10)20-21-19-13)18-11-2-1-3-12(9-11)22-7-6-17-16(22)24/h1-9H,(H,17,24)(H,18,23)(H,19,20,21)
InChIKeyJUIRWTGFBPCAKL-UHFFFAOYSA-N
XLogP3.06
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-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-(diethylsulfamoyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide
CID 46411605
2-(2-methoxyethoxy)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]pyridine-3-carboxamide
CID 51124806
2-acetamido-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 99782690
N-[3-(ethylcarbamoyl)phenyl]-2H-benzotriazole-5-carboxamide
CID 167951994
1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 20618425
3-[(2-carbazol-9-ylcyclopropyl)-methylamino]-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]benzamide
CID 20618707
4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide
CID 46582621
N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide
CID 110468853
4,5,5-trimethyl-2-oxo-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]furan-3-carboxamide
CID 51101260
methyl 3-(2-sulfanylidene-1H-imidazol-3-yl)benzoate
CID 155977251
N-(5-benzamido-2-methylphenyl)-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide
CID 51120346
N-(2H-benzotriazol-5-yl)-1H-indole-6-carboxamide
CID 71918413

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide (CID 38781994) is N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide is O=C(Nc1cccc(-n2cc[nH]c2=S)c1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is JUIRWTGFBPCAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6OS/c23-15(10-4-5-13-14(8-10)20-21-19-13)18-11-2-1-3-12(9-11)22-7-6-17-16(22)24/h1-9H,(H,17,24)(H,18,23)(H,19,20,21).
What are the key properties of N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide?
N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 336.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 38781994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).