N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine

C22H22ClN5O2S2 — CID 142359501

About N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine

N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine (PubChem CID 142359501) has the molecular formula C22H22ClN5O2S2 and a molecular weight of 488.04 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine
• PubChem CID: 142359501
• Molecular Formula: C22H22ClN5O2S2
• Molecular Weight: 488.04 g/mol
• Exact Mass: 487.09
• IUPAC Name: N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSCCc2ccc(Cl)cc2)nnc1-c1ncc(C)s1
• InChI: InChI=1S/C22H22ClN5O2S2/c1-14-13-24-21(32-14)20-25-26-22(27-31-12-11-15-7-9-16(23)10-8-15)28(20)19-17(29-2)5-4-6-18(19)30-3/h4-10,13H,11-12H2,1-3H3,(H,26,27)
• InChIKey: QQTXJNZLMGGFEC-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.04
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine?

The IUPAC name of N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine (CID 142359501) is N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine?

The canonical SMILES for N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSCCc2ccc(Cl)cc2)nnc1-c1ncc(C)s1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine?

The InChIKey is QQTXJNZLMGGFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S2/c1-14-13-24-21(32-14)20-25-26-22(27-31-12-11-15-7-9-16(23)10-8-15)28(20)19-17(29-2)5-4-6-18(19)30-3/h4-10,13H,11-12H2,1-3H3,(H,26,27).

What are the key properties of N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine?

N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 488.04 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 142359501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).