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

C14H9ClN6S2 — CID 133427037

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

3-chloro-5-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile (PubChem CID 133427037) has the molecular formula C14H9ClN6S2 and a molecular weight of 360.86 g/mol. Its IUPAC name is 3-chloro-5-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile
• PubChem CID: 133427037
• Molecular Formula: C14H9ClN6S2
• Molecular Weight: 360.86 g/mol
• Exact Mass: 360.00
• IUPAC Name: 3-chloro-5-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile
• SMILES: C=CCn1c(Sc2snc(Cl)c2C#N)nnc1-c1cccnc1
• InChI: InChI=1S/C14H9ClN6S2/c1-2-6-21-12(9-4-3-5-17-8-9)18-19-14(21)22-13-10(7-16)11(15)20-23-13/h2-5,8H,1,6H2
• InChIKey: WVKGESTWMNJGNK-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 80.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.86
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile?

The IUPAC name of 3-chloro-5-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile (CID 133427037) is 3-chloro-5-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile.

What is the SMILES notation for 3-chloro-5-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile?

The canonical SMILES for 3-chloro-5-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile is C=CCn1c(Sc2snc(Cl)c2C#N)nnc1-c1cccnc1.

What is the InChIKey of 3-chloro-5-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile?

The InChIKey is WVKGESTWMNJGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN6S2/c1-2-6-21-12(9-4-3-5-17-8-9)18-19-14(21)22-13-10(7-16)11(15)20-23-13/h2-5,8H,1,6H2.

What are the key properties of 3-chloro-5-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile?

3-chloro-5-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile has a molecular weight of 360.86 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133427037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).