N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide

C25H27Cl2N5O3S — CID 124550443

About N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide

N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide (PubChem CID 124550443) has the molecular formula C25H27Cl2N5O3S and a molecular weight of 548.50 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
• PubChem CID: 124550443
• Molecular Formula: C25H27Cl2N5O3S
• Molecular Weight: 548.50 g/mol
• Exact Mass: 547.12
• IUPAC Name: N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C
• InChI: InChI=1S/C25H27Cl2N5O3S/c1-5-12-32-23(22(15(2)3)29-24(34)16-6-9-18(35-4)10-7-16)30-31-25(32)36-14-21(33)28-17-8-11-19(26)20(27)13-17/h5-11,13,15,22H,1,12,14H2,2-4H3,(H,28,33)(H,29,34)/t22-/m1/s1
• InChIKey: DKGDEDQJDUIUEA-JOCHJYFZSA-N
• XLogP: 5.64
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?

The IUPAC name of N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide (CID 124550443) is N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide.

What is the SMILES notation for N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?

The canonical SMILES for N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide is C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C.

What is the InChIKey of N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?

The InChIKey is DKGDEDQJDUIUEA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27Cl2N5O3S/c1-5-12-32-23(22(15(2)3)29-24(34)16-6-9-18(35-4)10-7-16)30-31-25(32)36-14-21(33)28-17-8-11-19(26)20(27)13-17/h5-11,13,15,22H,1,12,14H2,2-4H3,(H,28,33)(H,29,34)/t22-/m1/s1.

What are the key properties of N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?

N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide has a molecular weight of 548.50 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide is sourced from PubChem (CID 124550443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).