N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide

C24H27ClN6O5S2 — CID 3393651

About N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide

N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide (PubChem CID 3393651) has the molecular formula C24H27ClN6O5S2 and a molecular weight of 579.10 g/mol. Its IUPAC name is N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
• PubChem CID: 3393651
• Molecular Formula: C24H27ClN6O5S2
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.12
• IUPAC Name: N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
• SMILES: CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1C(CCSC)NC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C24H27ClN6O5S2/c1-4-30-22(19(11-12-37-3)27-23(33)15-5-8-17(36-2)9-6-15)28-29-24(30)38-14-21(32)26-20-13-16(31(34)35)7-10-18(20)25/h5-10,13,19H,4,11-12,14H2,1-3H3,(H,26,32)(H,27,33)
• InChIKey: POPQFMFOHRKOCA-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 141.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?

The IUPAC name of N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide (CID 3393651) is N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide.

What is the SMILES notation for N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?

The canonical SMILES for N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide is CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1C(CCSC)NC(=O)c1ccc(OC)cc1.

What is the InChIKey of N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?

The InChIKey is POPQFMFOHRKOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O5S2/c1-4-30-22(19(11-12-37-3)27-23(33)15-5-8-17(36-2)9-6-15)28-29-24(30)38-14-21(32)26-20-13-16(31(34)35)7-10-18(20)25/h5-10,13,19H,4,11-12,14H2,1-3H3,(H,26,32)(H,27,33).

What are the key properties of N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?

N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide has a molecular weight of 579.10 g/mol, XLogP of 4.82, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide is sourced from PubChem (CID 3393651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).