N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

C23H25ClN4OS2 — CID 21012749

About N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 21012749) has the molecular formula C23H25ClN4OS2 and a molecular weight of 473.07 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• PubChem CID: 21012749
• Molecular Formula: C23H25ClN4OS2
• Molecular Weight: 473.07 g/mol
• Exact Mass: 472.12
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
• SMILES: C=CCn1c(CSc2ccccc2)nnc1SC(CC)C(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C23H25ClN4OS2/c1-4-13-28-21(15-30-18-9-7-6-8-10-18)26-27-23(28)31-20(5-2)22(29)25-17-12-11-16(3)19(24)14-17/h4,6-12,14,20H,1,5,13,15H2,2-3H3,(H,25,29)
• InChIKey: JHOFMMPMDJKKTF-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.07
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 21012749) is N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is C=CCn1c(CSc2ccccc2)nnc1SC(CC)C(=O)Nc1ccc(C)c(Cl)c1.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The InChIKey is JHOFMMPMDJKKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS2/c1-4-13-28-21(15-30-18-9-7-6-8-10-18)26-27-23(28)31-20(5-2)22(29)25-17-12-11-16(3)19(24)14-17/h4,6-12,14,20H,1,5,13,15H2,2-3H3,(H,25,29).

What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?

N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 473.07 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 21012749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).