3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C13H12N4S3 — CID 703314

IUPAC3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CSc2nc3ccccc3s2)n[nH]c1=S
InChIInChI=1S/C13H12N4S3/c1-2-7-17-11(15-16-12(17)18)8-19-13-14-9-5-3-4-6-10(9)20-13/h2-6H,1,7-8H2,(H,16,18)
InChIKeyKSHMTBKLZKORJN-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.03
Rot. Bonds5

About 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 703314) has the molecular formula C13H12N4S3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID703314
Molecular FormulaC13H12N4S3
Molecular Weight320.47 g/mol
Exact Mass320.02
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CSc2nc3ccccc3s2)n[nH]c1=S
InChIInChI=1S/C13H12N4S3/c1-2-7-17-11(15-16-12(17)18)8-19-13-14-9-5-3-4-6-10(9)20-13/h2-6H,1,7-8H2,(H,16,18)
InChIKeyKSHMTBKLZKORJN-UHFFFAOYSA-N
XLogP4.03
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione 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

2-Benzothiazolyl diethyldithiocarbamate
CID 7229
3-(1,3-Benzothiazol-2-yl)-1,1-dimethylthiourea
CID 946666
1-(1,3-Benzothiazol-2-ylamino)-3-propan-2-ylthiourea
CID 2422717
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 2519122
Cyclopentanone 1,3-benzothiazol-2-ylhydrazone
CID 4309192
(2Z)-2-[(2E)-(thiophen-2-ylmethylidene)hydrazinylidene]-2,3-dihydro-1,3-benzothiazole
CID 9555220
2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-dimethylethanamine
CID 435595
N-(1,3-benzothiazol-2-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)amine
CID 1205301
Ceefourin 1
CID 704306
1-(2-Benzothiazolylthio)-N,N-dimethylmethanamine
CID 25058
2-(1-Pyrrolidinyl)benzothiazole
CID 10655812
N-(2-(1,3-benzothiazol-2-ylthio)ethyl)aniline
CID 273059

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 703314) is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(CSc2nc3ccccc3s2)n[nH]c1=S.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KSHMTBKLZKORJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S3/c1-2-7-17-11(15-16-12(17)18)8-19-13-14-9-5-3-4-6-10(9)20-13/h2-6H,1,7-8H2,(H,16,18).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 320.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 703314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).