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

C13H13N5S — CID 652040

IUPAC3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESC=CCn1c(SCCC#N)nnc1-c1ccncc1
InChIInChI=1S/C13H13N5S/c1-2-9-18-12(11-4-7-15-8-5-11)16-17-13(18)19-10-3-6-14/h2,4-5,7-8H,1,3,9-10H2
InChIKeyTUMSEQILBSFINR-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.53
Rot. Bonds6

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

3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (PubChem CID 652040) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
PubChem CID652040
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESC=CCn1c(SCCC#N)nnc1-c1ccncc1
InChIInChI=1S/C13H13N5S/c1-2-9-18-12(11-4-7-15-8-5-11)16-17-13(18)19-10-3-6-14/h2,4-5,7-8H,1,3,9-10H2
InChIKeyTUMSEQILBSFINR-UHFFFAOYSA-N
XLogP2.53
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The IUPAC name of 3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (CID 652040) is 3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The canonical SMILES for 3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is C=CCn1c(SCCC#N)nnc1-c1ccncc1.
What is the InChIKey of 3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The InChIKey is TUMSEQILBSFINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-2-9-18-12(11-4-7-15-8-5-11)16-17-13(18)19-10-3-6-14/h2,4-5,7-8H,1,3,9-10H2.
What are the key properties of 3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile has a molecular weight of 271.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 652040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).