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

C18H15N5S — CID 4783034

IUPAC2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESC=CCn1c(SCc2ccccc2C#N)nnc1-c1ccncc1
InChIInChI=1S/C18H15N5S/c1-2-11-23-17(14-7-9-20-10-8-14)21-22-18(23)24-13-16-6-4-3-5-15(16)12-19/h2-10H,1,11,13H2
InChIKeyUBOIXGFLCKBCSO-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.69
Rot. Bonds6

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

2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 4783034) has the molecular formula C18H15N5S and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID4783034
Molecular FormulaC18H15N5S
Molecular Weight333.42 g/mol
Exact Mass333.10
IUPAC Name2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESC=CCn1c(SCc2ccccc2C#N)nnc1-c1ccncc1
InChIInChI=1S/C18H15N5S/c1-2-11-23-17(14-7-9-20-10-8-14)21-22-18(23)24-13-16-6-4-3-5-15(16)12-19/h2-10H,1,11,13H2
InChIKeyUBOIXGFLCKBCSO-UHFFFAOYSA-N
XLogP3.69
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile
CID 78812611
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4551570
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 92644615
4-[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 56734311
2-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
CID 78815809
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201941
3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729459
4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1264909
4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 84601903
4-[5-(2-methoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 78827288
4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 51173024
4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
CID 78885404

Frequently Asked Questions

What is the IUPAC name of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 4783034) is 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is C=CCn1c(SCc2ccccc2C#N)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is UBOIXGFLCKBCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5S/c1-2-11-23-17(14-7-9-20-10-8-14)21-22-18(23)24-13-16-6-4-3-5-15(16)12-19/h2-10H,1,11,13H2.
What are the key properties of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 333.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 4783034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).