(2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide

C22H24N4O2S — CID 7715740

About (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide

(2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide (PubChem CID 7715740) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
• PubChem CID: 7715740
• Molecular Formula: C22H24N4O2S
• Molecular Weight: 408.53 g/mol
• Exact Mass: 408.16
• IUPAC Name: (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
• SMILES: C=CCn1c(S[C@H](C(=O)N(C)C)c2ccccc2)nnc1-c1ccc(OC)cc1
• InChI: InChI=1S/C22H24N4O2S/c1-5-15-26-20(17-11-13-18(28-4)14-12-17)23-24-22(26)29-19(21(27)25(2)3)16-9-7-6-8-10-16/h5-14,19H,1,15H2,2-4H3/t19-/m0/s1
• InChIKey: QXSTVYVZJHCPNT-IBGZPJMESA-N
• XLogP: 4.06
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.53
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
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 (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?

The IUPAC name of (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide (CID 7715740) is (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide.

What is the SMILES notation for (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?

The canonical SMILES for (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide is C=CCn1c(S[C@H](C(=O)N(C)C)c2ccccc2)nnc1-c1ccc(OC)cc1.

What is the InChIKey of (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?

The InChIKey is QXSTVYVZJHCPNT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-5-15-26-20(17-11-13-18(28-4)14-12-17)23-24-22(26)29-19(21(27)25(2)3)16-9-7-6-8-10-16/h5-14,19H,1,15H2,2-4H3/t19-/m0/s1.

What are the key properties of (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide?

(2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide has a molecular weight of 408.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide is sourced from PubChem (CID 7715740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).