4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine

C15H20N4S — CID 78885404

IUPAC4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
SMILESC=CCn1c(SCCCCC)nnc1-c1ccncc1
InChIInChI=1S/C15H20N4S/c1-3-5-6-12-20-15-18-17-14(19(15)11-4-2)13-7-9-16-10-8-13/h4,7-10H,2-3,5-6,11-12H2,1H3
InChIKeyQOSHPQVFBASLMM-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.81
Rot. Bonds8

About 4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine

4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine (PubChem CID 78885404) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine.

Molecular Properties

Compound Name4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
PubChem CID78885404
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
SMILESC=CCn1c(SCCCCC)nnc1-c1ccncc1
InChIInChI=1S/C15H20N4S/c1-3-5-6-12-20-15-18-17-14(19(15)11-4-2)13-7-9-16-10-8-13/h4,7-10H,2-3,5-6,11-12H2,1H3
InChIKeyQOSHPQVFBASLMM-UHFFFAOYSA-N
XLogP3.81
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2-methoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 78827288
4-[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 56734311
3-pentylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 19194699
3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 19194701
2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
CID 78815809
1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 112784279
1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one
CID 78883186
1-(4-ethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2711987
2-(4-methylphenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 4817827
4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 84601903
N-(methylcarbamoyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2816417
4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 78762826

Frequently Asked Questions

What is the IUPAC name of 4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine?
The IUPAC name of 4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine (CID 78885404) is 4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine.
What is the SMILES notation for 4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine?
The canonical SMILES for 4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine is C=CCn1c(SCCCCC)nnc1-c1ccncc1.
What is the InChIKey of 4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine?
The InChIKey is QOSHPQVFBASLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-3-5-6-12-20-15-18-17-14(19(15)11-4-2)13-7-9-16-10-8-13/h4,7-10H,2-3,5-6,11-12H2,1H3.
What are the key properties of 4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine?
4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine has a molecular weight of 288.42 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine is sourced from PubChem (CID 78885404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).