2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C27H36N4OS — CID 4033509

IUPAC2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESC=CCn1c(SCc2ccccn2)nnc1-c1ccc(OCCCCCCCCCC)cc1
InChIInChI=1S/C27H36N4OS/c1-3-5-6-7-8-9-10-13-21-32-25-17-15-23(16-18-25)26-29-30-27(31(26)20-4-2)33-22-24-14-11-12-19-28-24/h4,11-12,14-19H,2-3,5-10,13,20-22H2,1H3
InChIKeyNKHZZZCFQXCURY-UHFFFAOYSA-N
MW464.68 g/mol
LogP7.34
Rot. Bonds16

About 2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 4033509) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is 2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID4033509
Molecular FormulaC27H36N4OS
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC Name2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESC=CCn1c(SCc2ccccn2)nnc1-c1ccc(OCCCCCCCCCC)cc1
InChIInChI=1S/C27H36N4OS/c1-3-5-6-7-8-9-10-13-21-32-25-17-15-23(16-18-25)26-29-30-27(31(26)20-4-2)33-22-24-14-11-12-19-28-24/h4,11-12,14-19H,2-3,5-10,13,20-22H2,1H3
InChIKeyNKHZZZCFQXCURY-UHFFFAOYSA-N
XLogP7.34
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 84601915
2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
CID 78815809
2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19732779
4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
CID 78885404
2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 19732600
4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 42976429
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 132891259
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
2-(4-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31103068
2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19732420
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 7813861
methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19732736

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 4033509) is 2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is C=CCn1c(SCc2ccccn2)nnc1-c1ccc(OCCCCCCCCCC)cc1.
What is the InChIKey of 2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is NKHZZZCFQXCURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-3-5-6-7-8-9-10-13-21-32-25-17-15-23(16-18-25)26-29-30-27(31(26)20-4-2)33-22-24-14-11-12-19-28-24/h4,11-12,14-19H,2-3,5-10,13,20-22H2,1H3.
What are the key properties of 2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 464.68 g/mol, XLogP of 7.34, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 4033509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).