4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine

C23H19ClN4S — CID 78606101

About 4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine

4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 78606101) has the molecular formula C23H19ClN4S and a molecular weight of 418.95 g/mol. Its IUPAC name is 4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

• Compound Name: 4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
• PubChem CID: 78606101
• Molecular Formula: C23H19ClN4S
• Molecular Weight: 418.95 g/mol
• Exact Mass: 418.10
• IUPAC Name: 4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
• SMILES: C=CCn1c(SC(c2ccccc2)c2ccc(Cl)cc2)nnc1-c1ccncc1
• InChI: InChI=1S/C23H19ClN4S/c1-2-16-28-22(19-12-14-25-15-13-19)26-27-23(28)29-21(17-6-4-3-5-7-17)18-8-10-20(24)11-9-18/h2-15,21H,1,16H2
• InChIKey: UJMQEMUVPVKPLR-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.95
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?

The IUPAC name of 4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine (CID 78606101) is 4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine.

What is the SMILES notation for 4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?

The canonical SMILES for 4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine is C=CCn1c(SC(c2ccccc2)c2ccc(Cl)cc2)nnc1-c1ccncc1.

What is the InChIKey of 4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?

The InChIKey is UJMQEMUVPVKPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4S/c1-2-16-28-22(19-12-14-25-15-13-19)26-27-23(28)29-21(17-6-4-3-5-7-17)18-8-10-20(24)11-9-18/h2-15,21H,1,16H2.

What are the key properties of 4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?

4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 418.95 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 78606101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).