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

C14H16N4S — CID 132891259

IUPAC2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
SMILESC=CCn1c(SCc2ccccn2)nnc1C1CC1
InChIInChI=1S/C14H16N4S/c1-2-9-18-13(11-6-7-11)16-17-14(18)19-10-12-5-3-4-8-15-12/h2-5,8,11H,1,6-7,9-10H2
InChIKeyKAANNLSDTYQYPH-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.03
Rot. Bonds6

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

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine (PubChem CID 132891259) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
PubChem CID132891259
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
SMILESC=CCn1c(SCc2ccccn2)nnc1C1CC1
InChIInChI=1S/C14H16N4S/c1-2-9-18-13(11-6-7-11)16-17-14(18)19-10-12-5-3-4-8-15-12/h2-5,8,11H,1,6-7,9-10H2
InChIKeyKAANNLSDTYQYPH-UHFFFAOYSA-N
XLogP3.03
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 78764327
3-cyclohexyl-4-prop-2-enyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7215074
1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884781
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol
CID 111476260
N-(2-chloro-3-pyridinyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19726984
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile
CID 24626554
1-[2-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112784359
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17449068
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 47022285
3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-dimethylbenzamide
CID 51091008
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-cyclopropyl-4-prop-2-enyl-1,2,4-triazole
CID 29385581
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19726915

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine (CID 132891259) is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine.
What is the SMILES notation for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The canonical SMILES for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine is C=CCn1c(SCc2ccccn2)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The InChIKey is KAANNLSDTYQYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-2-9-18-13(11-6-7-11)16-17-14(18)19-10-12-5-3-4-8-15-12/h2-5,8,11H,1,6-7,9-10H2.
What are the key properties of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine has a molecular weight of 272.38 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine is sourced from PubChem (CID 132891259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).