5-butylsulfanyl-2H-benzotriazole

C10H13N3S — CID 22974748

IUPAC5-butylsulfanyl-2H-benzotriazole
SMILESCCCCSc1ccc2n[nH]nc2c1
InChIInChI=1S/C10H13N3S/c1-2-3-6-14-8-4-5-9-10(7-8)12-13-11-9/h4-5,7H,2-3,6H2,1H3,(H,11,12,13)
InChIKeyPOMRTWSQNVECGO-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.85
Rot. Bonds4

About 5-butylsulfanyl-2H-benzotriazole

5-butylsulfanyl-2H-benzotriazole (PubChem CID 22974748) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 5-butylsulfanyl-2H-benzotriazole.

Molecular Properties

Compound Name5-butylsulfanyl-2H-benzotriazole
PubChem CID22974748
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name5-butylsulfanyl-2H-benzotriazole
SMILESCCCCSc1ccc2n[nH]nc2c1
InChIInChI=1S/C10H13N3S/c1-2-3-6-14-8-4-5-9-10(7-8)12-13-11-9/h4-5,7H,2-3,6H2,1H3,(H,11,12,13)
InChIKeyPOMRTWSQNVECGO-UHFFFAOYSA-N
XLogP2.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-butylsulfanyl-2H-benzotriazole 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 5-butylsulfanyl-2H-benzotriazole?
The IUPAC name of 5-butylsulfanyl-2H-benzotriazole (CID 22974748) is 5-butylsulfanyl-2H-benzotriazole.
What is the SMILES notation for 5-butylsulfanyl-2H-benzotriazole?
The canonical SMILES for 5-butylsulfanyl-2H-benzotriazole is CCCCSc1ccc2n[nH]nc2c1.
What is the InChIKey of 5-butylsulfanyl-2H-benzotriazole?
The InChIKey is POMRTWSQNVECGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-2-3-6-14-8-4-5-9-10(7-8)12-13-11-9/h4-5,7H,2-3,6H2,1H3,(H,11,12,13).
What are the key properties of 5-butylsulfanyl-2H-benzotriazole?
5-butylsulfanyl-2H-benzotriazole has a molecular weight of 207.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-2H-benzotriazole is sourced from PubChem (CID 22974748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).