1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea

C13H16ClN5OS2 — CID 141483989

IUPAC1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea
SMILESCCCCSc1nc(N(C(N)=O)c2ccccc2Cl)n(S)n1
InChIInChI=1S/C13H16ClN5OS2/c1-2-3-8-22-12-16-13(19(21)17-12)18(11(15)20)10-7-5-4-6-9(10)14/h4-7,21H,2-3,8H2,1H3,(H2,15,20)
InChIKeyPKKDOCMYZWSTKX-UHFFFAOYSA-N
MW357.89 g/mol
LogP3.73
Rot. Bonds6

About 1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea

1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea (PubChem CID 141483989) has the molecular formula C13H16ClN5OS2 and a molecular weight of 357.89 g/mol. Its IUPAC name is 1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea
PubChem CID141483989
Molecular FormulaC13H16ClN5OS2
Molecular Weight357.89 g/mol
Exact Mass357.05
IUPAC Name1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea
SMILESCCCCSc1nc(N(C(N)=O)c2ccccc2Cl)n(S)n1
InChIInChI=1S/C13H16ClN5OS2/c1-2-3-8-22-12-16-13(19(21)17-12)18(11(15)20)10-7-5-4-6-9(10)14/h4-7,21H,2-3,8H2,1H3,(H2,15,20)
InChIKeyPKKDOCMYZWSTKX-UHFFFAOYSA-N
XLogP3.73
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea 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 1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea?
The IUPAC name of 1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea (CID 141483989) is 1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea.
What is the SMILES notation for 1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea?
The canonical SMILES for 1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea is CCCCSc1nc(N(C(N)=O)c2ccccc2Cl)n(S)n1.
What is the InChIKey of 1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea?
The InChIKey is PKKDOCMYZWSTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5OS2/c1-2-3-8-22-12-16-13(19(21)17-12)18(11(15)20)10-7-5-4-6-9(10)14/h4-7,21H,2-3,8H2,1H3,(H2,15,20).
What are the key properties of 1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea?
1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea has a molecular weight of 357.89 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butylsulfanyl-2-sulfanyl-1,2,4-triazol-3-yl)-1-(2-chlorophenyl)urea is sourced from PubChem (CID 141483989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).