N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C21H23ClN4OS — CID 41490246

About N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 41490246) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 41490246
• Molecular Formula: C21H23ClN4OS
• Molecular Weight: 414.96 g/mol
• Exact Mass: 414.13
• IUPAC Name: N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: CC[C@@H](NC(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S)c1ccc(Cl)cc1
• InChI: InChI=1S/C21H23ClN4OS/c1-3-18(15-7-9-17(22)10-8-15)23-19(27)11-12-26-20(24-25-21(26)28)16-6-4-5-14(2)13-16/h4-10,13,18H,3,11-12H2,1-2H3,(H,23,27)(H,25,28)/t18-/m1/s1
• InChIKey: XCNDBJBSAAKZFS-GOSISDBHSA-N
• XLogP: 5.23
• TPSA: 62.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.96
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 41490246) is N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CC[C@@H](NC(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S)c1ccc(Cl)cc1.

What is the InChIKey of N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The InChIKey is XCNDBJBSAAKZFS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-3-18(15-7-9-17(22)10-8-15)23-19(27)11-12-26-20(24-25-21(26)28)16-6-4-5-14(2)13-16/h4-10,13,18H,3,11-12H2,1-2H3,(H,23,27)(H,25,28)/t18-/m1/s1.

What are the key properties of N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 414.96 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 41490246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).