2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine

C17H17N5S — CID 78815809

IUPAC2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
SMILESC=CCn1c(SCCc2ccccn2)nnc1-c1ccncc1
InChIInChI=1S/C17H17N5S/c1-2-12-22-16(14-6-10-18-11-7-14)20-21-17(22)23-13-8-15-5-3-4-9-19-15/h2-7,9-11H,1,8,12-13H2
InChIKeyODRYAYZRXULWLL-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.26
Rot. Bonds7

About 2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine

2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine (PubChem CID 78815809) has the molecular formula C17H17N5S and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine.

Molecular Properties

Compound Name2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
PubChem CID78815809
Molecular FormulaC17H17N5S
Molecular Weight323.43 g/mol
Exact Mass323.12
IUPAC Name2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
SMILESC=CCn1c(SCCc2ccccn2)nnc1-c1ccncc1
InChIInChI=1S/C17H17N5S/c1-2-12-22-16(14-6-10-18-11-7-14)20-21-17(22)23-13-8-15-5-3-4-9-19-15/h2-7,9-11H,1,8,12-13H2
InChIKeyODRYAYZRXULWLL-UHFFFAOYSA-N
XLogP3.26
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine with MolForge

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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-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
CID 78885404
4-[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 56734311
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 78833619
2-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 78815811
N-(methylcarbamoyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2816417
4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 78606101
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 4783034
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinoxaline
CID 78840249
1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one
CID 78883186
2-[[5-(4-decoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 4033509
2-(4-methylphenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 4817827

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine?
The IUPAC name of 2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine (CID 78815809) is 2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine.
What is the SMILES notation for 2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine?
The canonical SMILES for 2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine is C=CCn1c(SCCc2ccccn2)nnc1-c1ccncc1.
What is the InChIKey of 2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine?
The InChIKey is ODRYAYZRXULWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5S/c1-2-12-22-16(14-6-10-18-11-7-14)20-21-17(22)23-13-8-15-5-3-4-9-19-15/h2-7,9-11H,1,8,12-13H2.
What are the key properties of 2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine?
2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine has a molecular weight of 323.43 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine is sourced from PubChem (CID 78815809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).