4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

C20H17N5S3 — CID 2105612

IUPAC4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESN#CCCCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C20H17N5S3/c21-12-6-7-13-26-19-24-23-18(25(19)15-8-2-1-3-9-15)14-27-20-22-16-10-4-5-11-17(16)28-20/h1-5,8-11H,6-7,13-14H2
InChIKeyMSEDEKSHLGGJQY-UHFFFAOYSA-N
MW423.59 g/mol
LogP5.57
Rot. Bonds8

About 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (PubChem CID 2105612) has the molecular formula C20H17N5S3 and a molecular weight of 423.59 g/mol. Its IUPAC name is 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
PubChem CID2105612
Molecular FormulaC20H17N5S3
Molecular Weight423.59 g/mol
Exact Mass423.06
IUPAC Name4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESN#CCCCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C20H17N5S3/c21-12-6-7-13-26-19-24-23-18(25(19)15-8-2-1-3-9-15)14-27-20-22-16-10-4-5-11-17(16)28-20/h1-5,8-11H,6-7,13-14H2
InChIKeyMSEDEKSHLGGJQY-UHFFFAOYSA-N
XLogP5.57
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.59
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (CID 2105612) is 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is N#CCCCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1.
What is the InChIKey of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The InChIKey is MSEDEKSHLGGJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5S3/c21-12-6-7-13-26-19-24-23-18(25(19)15-8-2-1-3-9-15)14-27-20-22-16-10-4-5-11-17(16)28-20/h1-5,8-11H,6-7,13-14H2.
What are the key properties of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile has a molecular weight of 423.59 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 2105612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).