N-(2-chloro-5-nitrophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20ClN5O3S2 — CID 19719568

About N-(2-chloro-5-nitrophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chloro-5-nitrophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19719568) has the molecular formula C20H20ClN5O3S2 and a molecular weight of 478.00 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-5-nitrophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19719568
• Molecular Formula: C20H20ClN5O3S2
• Molecular Weight: 478.00 g/mol
• Exact Mass: 477.07
• IUPAC Name: N-(2-chloro-5-nitrophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1csc(CCC)c1
• InChI: InChI=1S/C20H20ClN5O3S2/c1-3-5-15-9-13(11-30-15)19-23-24-20(25(19)8-4-2)31-12-18(27)22-17-10-14(26(28)29)6-7-16(17)21/h4,6-7,9-11H,2-3,5,8,12H2,1H3,(H,22,27)
• InChIKey: DFFXYYQWPXHJID-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.00
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(2-chloro-5-nitrophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19719568) is N-(2-chloro-5-nitrophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1csc(CCC)c1.

What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is DFFXYYQWPXHJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S2/c1-3-5-15-9-13(11-30-15)19-23-24-20(25(19)8-4-2)31-12-18(27)22-17-10-14(26(28)29)6-7-16(17)21/h4,6-7,9-11H,2-3,5,8,12H2,1H3,(H,22,27).

What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2-chloro-5-nitrophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 478.00 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-5-nitrophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19719568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).