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

C16H18N4S3 — CID 1410147

IUPAC3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSc2nc3ccccc3s2)n1C1CCCCC1
InChIInChI=1S/C16H18N4S3/c21-15-19-18-14(20(15)11-6-2-1-3-7-11)10-22-16-17-12-8-4-5-9-13(12)23-16/h4-5,8-9,11H,1-3,6-7,10H2,(H,19,21)
InChIKeyLLPRUPUFKSSBQN-UHFFFAOYSA-N
MW362.55 g/mol
LogP5.35
Rot. Bonds4

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

3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 1410147) has the molecular formula C16H18N4S3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID1410147
Molecular FormulaC16H18N4S3
Molecular Weight362.55 g/mol
Exact Mass362.07
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSc2nc3ccccc3s2)n1C1CCCCC1
InChIInChI=1S/C16H18N4S3/c21-15-19-18-14(20(15)11-6-2-1-3-7-11)10-22-16-17-12-8-4-5-9-13(12)23-16/h4-5,8-9,11H,1-3,6-7,10H2,(H,19,21)
InChIKeyLLPRUPUFKSSBQN-UHFFFAOYSA-N
XLogP5.35
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 1410147) is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CSc2nc3ccccc3s2)n1C1CCCCC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LLPRUPUFKSSBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S3/c21-15-19-18-14(20(15)11-6-2-1-3-7-11)10-22-16-17-12-8-4-5-9-13(12)23-16/h4-5,8-9,11H,1-3,6-7,10H2,(H,19,21).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 362.55 g/mol, XLogP of 5.35, 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-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1410147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).