(E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C16H13ClN6S2 — CID 8811818

About (E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8811818) has the molecular formula C16H13ClN6S2 and a molecular weight of 388.91 g/mol. Its IUPAC name is (E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 8811818
• Molecular Formula: C16H13ClN6S2
• Molecular Weight: 388.91 g/mol
• Exact Mass: 388.03
• IUPAC Name: (E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: Cc1csc(/C(C#N)=C/Nc2nc(SCc3ccc(Cl)cc3)n[nH]2)n1
• InChI: InChI=1S/C16H13ClN6S2/c1-10-8-24-14(20-10)12(6-18)7-19-15-21-16(23-22-15)25-9-11-2-4-13(17)5-3-11/h2-5,7-8H,9H2,1H3,(H2,19,21,22,23)/b12-7+
• InChIKey: XCCBEPKLIDARFM-KPKJPENVSA-N
• XLogP: 4.49
• TPSA: 90.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.91
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8811818) is (E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/Nc2nc(SCc3ccc(Cl)cc3)n[nH]2)n1.

What is the InChIKey of (E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is XCCBEPKLIDARFM-KPKJPENVSA-N. The full InChI is InChI=1S/C16H13ClN6S2/c1-10-8-24-14(20-10)12(6-18)7-19-15-21-16(23-22-15)25-9-11-2-4-13(17)5-3-11/h2-5,7-8H,9H2,1H3,(H2,19,21,22,23)/b12-7+.

What are the key properties of (E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 388.91 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8811818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).