3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine

C11H14N4S — CID 91580171

IUPAC3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
SMILESCCCCSc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C11H14N4S/c1-2-3-7-16-11-13-10(14-15-11)9-5-4-6-12-8-9/h4-6,8H,2-3,7H2,1H3,(H,13,14,15)
InChIKeyFJMPOIDMLDOEJZ-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.76
Rot. Bonds5

About 3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine

3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine (PubChem CID 91580171) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine.

Molecular Properties

Compound Name3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
PubChem CID91580171
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
SMILESCCCCSc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C11H14N4S/c1-2-3-7-16-11-13-10(14-15-11)9-5-4-6-12-8-9/h4-6,8H,2-3,7H2,1H3,(H,13,14,15)
InChIKeyFJMPOIDMLDOEJZ-UHFFFAOYSA-N
XLogP2.76
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
The IUPAC name of 3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine (CID 91580171) is 3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine.
What is the SMILES notation for 3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
The canonical SMILES for 3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine is CCCCSc1n[nH]c(-c2cccnc2)n1.
What is the InChIKey of 3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
The InChIKey is FJMPOIDMLDOEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-2-3-7-16-11-13-10(14-15-11)9-5-4-6-12-8-9/h4-6,8H,2-3,7H2,1H3,(H,13,14,15).
What are the key properties of 3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine has a molecular weight of 234.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine is sourced from PubChem (CID 91580171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).