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

C11H10N4S3 — CID 704306

IUPAC3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSc2nc3ccccc3s2)n[nH]c1=S
InChIInChI=1S/C11H10N4S3/c1-15-9(13-14-10(15)16)6-17-11-12-7-4-2-3-5-8(7)18-11/h2-5H,6H2,1H3,(H,14,16)
InChIKeyKVNBVHCJAUXKPJ-UHFFFAOYSA-N
MW294.43 g/mol
LogP3.38
Rot. Bonds3

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

3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 704306) has the molecular formula C11H10N4S3 and a molecular weight of 294.43 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID704306
Molecular FormulaC11H10N4S3
Molecular Weight294.43 g/mol
Exact Mass294.01
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSc2nc3ccccc3s2)n[nH]c1=S
InChIInChI=1S/C11H10N4S3/c1-15-9(13-14-10(15)16)6-17-11-12-7-4-2-3-5-8(7)18-11/h2-5H,6H2,1H3,(H,14,16)
InChIKeyKVNBVHCJAUXKPJ-UHFFFAOYSA-N
XLogP3.38
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 53.38
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

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CID 7229
2-Benzothiazolinone, hydrazone
CID 11988
2-Guanidinobenzothiazole
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N-Methylbenzothiazol-2-amine
CID 28160
2-(Ethyldisulfanyl)-1,3-benzothiazole
CID 21292518
2-(Ethylthio)benzothiazole
CID 75993
3-(1,3-Benzothiazol-2-yl)-1,1-dimethylthiourea
CID 946666
2-Benzothiazolamine, 6-(methylthio)-
CID 170922
2-(Butylthio)benzothiazole
CID 16838
Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (1:1)
CID 29931
2-Benzothiazolyl N,N-dimethylcarbamodithioate
CID 18914
2-(Propylthio)benzothiazole
CID 4519735

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 704306) is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KVNBVHCJAUXKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S3/c1-15-9(13-14-10(15)16)6-17-11-12-7-4-2-3-5-8(7)18-11/h2-5H,6H2,1H3,(H,14,16).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 294.43 g/mol, XLogP of 3.38, 3 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-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 704306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).