2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C19H21ClN4O2S — CID 9240323

About 2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 9240323) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 9240323
• Molecular Formula: C19H21ClN4O2S
• Molecular Weight: 404.92 g/mol
• Exact Mass: 404.11
• IUPAC Name: 2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: O=C(O)CSc1nnc(C2CCCCC2)n1/N=C\C(Cl)=C\c1ccccc1
• InChI: InChI=1S/C19H21ClN4O2S/c20-16(11-14-7-3-1-4-8-14)12-21-24-18(15-9-5-2-6-10-15)22-23-19(24)27-13-17(25)26/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2,(H,25,26)/b16-11-,21-12-
• InChIKey: LVXYIPXTLCLPBM-UZNBDGRHSA-N
• XLogP: 4.62
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.92
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 9240323) is 2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(C2CCCCC2)n1/N=C\C(Cl)=C\c1ccccc1.

What is the InChIKey of 2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The InChIKey is LVXYIPXTLCLPBM-UZNBDGRHSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c20-16(11-14-7-3-1-4-8-14)12-21-24-18(15-9-5-2-6-10-15)22-23-19(24)27-13-17(25)26/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2,(H,25,26)/b16-11-,21-12-.

What are the key properties of 2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 404.92 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 9240323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).