N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine

C25H30ClN7O4S2 — CID 134558683

About N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine

N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine (PubChem CID 134558683) has the molecular formula C25H30ClN7O4S2 and a molecular weight of 592.15 g/mol. Its IUPAC name is N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine
• PubChem CID: 134558683
• Molecular Formula: C25H30ClN7O4S2
• Molecular Weight: 592.15 g/mol
• Exact Mass: 591.15
• IUPAC Name: N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSCC(OC)c2ccc(Cl)cc2OSN(C)C)nnc1-c1ccn(C)n1
• InChI: InChI=1S/C25H30ClN7O4S2/c1-31(2)39-37-21-14-16(26)10-11-17(21)22(36-6)15-38-30-25-28-27-24(18-12-13-32(3)29-18)33(25)23-19(34-4)8-7-9-20(23)35-5/h7-14,22H,15H2,1-6H3,(H,28,30)
• InChIKey: APLRVOUZIOMIAB-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 100.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.15
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine?

The IUPAC name of N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine (CID 134558683) is N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine.

What is the SMILES notation for N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine?

The canonical SMILES for N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSCC(OC)c2ccc(Cl)cc2OSN(C)C)nnc1-c1ccn(C)n1.

What is the InChIKey of N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine?

The InChIKey is APLRVOUZIOMIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O4S2/c1-31(2)39-37-21-14-16(26)10-11-17(21)22(36-6)15-38-30-25-28-27-24(18-12-13-32(3)29-18)33(25)23-19(34-4)8-7-9-20(23)35-5/h7-14,22H,15H2,1-6H3,(H,28,30).

What are the key properties of N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine?

N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine has a molecular weight of 592.15 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134558683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).