3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

C25H22ClN5O2S — CID 21379250

About 3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 21379250) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is 3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 21379250
• Molecular Formula: C25H22ClN5O2S
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.12
• IUPAC Name: 3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: C=CCn1c(CNC(=O)c2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C25H22ClN5O2S/c1-2-12-31-22(15-27-24(33)19-8-5-9-20(26)13-19)29-30-25(31)34-16-23(32)28-21-11-10-17-6-3-4-7-18(17)14-21/h2-11,13-14H,1,12,15-16H2,(H,27,33)(H,28,32)
• InChIKey: ZHSYVICQODPBHB-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
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 3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 21379250) is 3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is C=CCn1c(CNC(=O)c2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of 3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is ZHSYVICQODPBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c1-2-12-31-22(15-27-24(33)19-8-5-9-20(26)13-19)29-30-25(31)34-16-23(32)28-21-11-10-17-6-3-4-7-18(17)14-21/h2-11,13-14H,1,12,15-16H2,(H,27,33)(H,28,32).

What are the key properties of 3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide?

3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 492.00 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 21379250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).