3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one

C13H12N4OS2 — CID 2519122

IUPAC3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2nc3ccccc3s2)n1C1CC1
InChIInChI=1S/C13H12N4OS2/c18-12-15-16-13(17(12)8-5-6-8)19-7-11-14-9-3-1-2-4-10(9)20-11/h1-4,8H,5-7H2,(H,15,18)
InChIKeyIENJTJIDBIFNBP-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.81
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 2519122) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID2519122
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2nc3ccccc3s2)n1C1CC1
InChIInChI=1S/C13H12N4OS2/c18-12-15-16-13(17(12)8-5-6-8)19-7-11-14-9-3-1-2-4-10(9)20-11/h1-4,8H,5-7H2,(H,15,18)
InChIKeyIENJTJIDBIFNBP-UHFFFAOYSA-N
XLogP2.81
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one 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

1-[4-(1,3-Benzothiazol-2-ylhydrazinylidene)piperidin-1-yl]ethanone
CID 4072012
Ceefourin 1
CID 704306
4-allyl-3-((benzo[d]thiazol-2-ylthio)methyl)-1H-1,2,4-triazole-5(4H)-thione
CID 703314
3-[(1,3-benzothiazol-2-ylthio)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 1410147
5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 2363757
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 2576421
3-[(E)-1,3-benzothiazol-2-ylmethylideneamino]-1,1-dimethylthiourea
CID 46202551
N-{5-[(1,3-benzothiazol-2-ylthio)methyl]-1,3,4-thiadiazol-2-yl}-N-ethylacetamide
CID 1220427
N-allyl-2-[(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinecarbothioamide
CID 1817062
(2Z)-3-allyl-2-(1,3-benzothiazol-2-ylimino)thiazolidin-4-one
CID 9575467
1-[2-(1,3-Benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea
CID 15005964
1-[1-(1,3-Benzothiazol-2-yl)piperidin-4-yl]-3-(1-thiophen-2-ylethyl)urea
CID 6490733

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 2519122) is 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2nc3ccccc3s2)n1C1CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is IENJTJIDBIFNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c18-12-15-16-13(17(12)8-5-6-8)19-7-11-14-9-3-1-2-4-10(9)20-11/h1-4,8H,5-7H2,(H,15,18).
What are the key properties of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 304.40 g/mol, XLogP of 2.81, 4 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-ylmethylsulfanyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2519122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).