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

C12H12N4S3 — CID 2363757

IUPAC3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CSc2nc3ccccc3s2)n[nH]c1=S
InChIInChI=1S/C12H12N4S3/c1-2-16-10(14-15-11(16)17)7-18-12-13-8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H,15,17)
InChIKeyPLNMBESTBNRYQM-UHFFFAOYSA-N
MW308.46 g/mol
LogP3.86
Rot. Bonds4

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

3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 2363757) has the molecular formula C12H12N4S3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID2363757
Molecular FormulaC12H12N4S3
Molecular Weight308.46 g/mol
Exact Mass308.02
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CSc2nc3ccccc3s2)n[nH]c1=S
InChIInChI=1S/C12H12N4S3/c1-2-16-10(14-15-11(16)17)7-18-12-13-8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H,15,17)
InChIKeyPLNMBESTBNRYQM-UHFFFAOYSA-N
XLogP3.86
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Benzothiazolyl diethyldithiocarbamate
CID 7229
3-(1,3-Benzothiazol-2-yl)-1,1-dimethylthiourea
CID 946666
2-Benzothiazolyl N,N-dimethylcarbamodithioate
CID 18914
N-Ethyl-2-benzothiazolamine
CID 34201
1-[4-(1,3-Benzothiazol-2-ylhydrazinylidene)piperidin-1-yl]ethanone
CID 4072012
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
3-(1,3-Benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine
CID 2603763
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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 2363757) is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(CSc2nc3ccccc3s2)n[nH]c1=S.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PLNMBESTBNRYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S3/c1-2-16-10(14-15-11(16)17)7-18-12-13-8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H,15,17).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 308.46 g/mol, XLogP of 3.86, 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-ylsulfanylmethyl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2363757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).