3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole

C₉H₇Cl₂N₃S — CID 66144212

About 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole

3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole (PubChem CID 66144212) has the molecular formula C₉H₇Cl₂N₃S and a molecular weight of 260.15 g/mol. Its IUPAC name is 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole
• PubChem CID: 66144212
• Molecular Formula: C₉H₇Cl₂N₃S
• Molecular Weight: 260.15 g/mol
• Exact Mass: 258.97
• IUPAC Name: 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole
• SMILES: Clc1ccc(SCc2nc(Cl)n[nH]2)cc1
• InChI: InChI=1S/C9H7Cl2N3S/c10-6-1-3-7(4-2-6)15-5-8-12-9(11)14-13-8/h1-4H,5H2,(H,12,13,14)
• InChIKey: SPNFTUNEARJNSI-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	260.15
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole?

The IUPAC name of 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole (CID 66144212) is 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole.

What is the SMILES notation for 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole?

The canonical SMILES for 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole is Clc1ccc(SCc2nc(Cl)n[nH]2)cc1.

What is the InChIKey of 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole?

The InChIKey is SPNFTUNEARJNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3S/c10-6-1-3-7(4-2-6)15-5-8-12-9(11)14-13-8/h1-4H,5H2,(H,12,13,14).

What are the key properties of 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole?

3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole has a molecular weight of 260.15 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 66144212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66144212 — identifiers, structure, computed properties (public domain)

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