2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

C9H11ClN6S — CID 62866696

IUPAC2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCCCCSc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H11ClN6S/c1-2-3-4-17-9-14-7(10)13-8(15-9)16-6-11-5-12-16/h5-6H,2-4H2,1H3
InChIKeyRXDJPCRYHMZXQC-UHFFFAOYSA-N
MW270.75 g/mol
LogP2.00
Rot. Bonds5

About 2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (PubChem CID 62866696) has the molecular formula C9H11ClN6S and a molecular weight of 270.75 g/mol. Its IUPAC name is 2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
PubChem CID62866696
Molecular FormulaC9H11ClN6S
Molecular Weight270.75 g/mol
Exact Mass270.05
IUPAC Name2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCCCCSc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H11ClN6S/c1-2-3-4-17-9-14-7(10)13-8(15-9)16-6-11-5-12-16/h5-6H,2-4H2,1H3
InChIKeyRXDJPCRYHMZXQC-UHFFFAOYSA-N
XLogP2.00
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.75
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine 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 2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The IUPAC name of 2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (CID 62866696) is 2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is CCCCSc1nc(Cl)nc(-n2cncn2)n1.
What is the InChIKey of 2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The InChIKey is RXDJPCRYHMZXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN6S/c1-2-3-4-17-9-14-7(10)13-8(15-9)16-6-11-5-12-16/h5-6H,2-4H2,1H3.
What are the key properties of 2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine has a molecular weight of 270.75 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is sourced from PubChem (CID 62866696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).