2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide

C18H16N6OS2 — CID 60551455

IUPAC2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2cc(-c3cccs3)[nH]n2)c1
InChIInChI=1S/C18H16N6OS2/c1-11-4-2-5-12(8-11)17-22-23-18(26)24(17)10-16(25)19-15-9-13(20-21-15)14-6-3-7-27-14/h2-9H,10H2,1H3,(H,23,26)(H2,19,20,21,25)
InChIKeyKVBUYMSSCUPESA-UHFFFAOYSA-N
MW396.50 g/mol
LogP4.01
Rot. Bonds5

About 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide (PubChem CID 60551455) has the molecular formula C18H16N6OS2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide
PubChem CID60551455
Molecular FormulaC18H16N6OS2
Molecular Weight396.50 g/mol
Exact Mass396.08
IUPAC Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2cc(-c3cccs3)[nH]n2)c1
InChIInChI=1S/C18H16N6OS2/c1-11-4-2-5-12(8-11)17-22-23-18(26)24(17)10-16(25)19-15-9-13(20-21-15)14-6-3-7-27-14/h2-9H,10H2,1H3,(H,23,26)(H2,19,20,21,25)
InChIKeyKVBUYMSSCUPESA-UHFFFAOYSA-N
XLogP4.01
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide 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

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide
CID 52719541
N-(6-methyl-2-pyridinyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17425112
N-(2,4-dimethylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 36704967
N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27859340
N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 47348285
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 56503323
N-(3-methylbutan-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46666252
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 16601423
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 35008677
N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 86860304

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide?
The IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide (CID 60551455) is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2cc(-c3cccs3)[nH]n2)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide?
The InChIKey is KVBUYMSSCUPESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS2/c1-11-4-2-5-12(8-11)17-22-23-18(26)24(17)10-16(25)19-15-9-13(20-21-15)14-6-3-7-27-14/h2-9H,10H2,1H3,(H,23,26)(H2,19,20,21,25).
What are the key properties of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide?
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide has a molecular weight of 396.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 60551455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).