N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine

C24H31ClN8O3S — CID 155197467

About N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine

N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine (PubChem CID 155197467) has the molecular formula C24H31ClN8O3S and a molecular weight of 547.09 g/mol. Its IUPAC name is N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine
• PubChem CID: 155197467
• Molecular Formula: C24H31ClN8O3S
• Molecular Weight: 547.09 g/mol
• Exact Mass: 546.19
• IUPAC Name: N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine
• SMILES: CCOC(c1ncc(Cl)cn1)C(C)SNc1nnc(C2C=CN(CC)N2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C24H31ClN8O3S/c1-6-32-12-11-17(30-32)23-28-29-24(33(23)20-18(34-4)9-8-10-19(20)35-5)31-37-15(3)21(36-7-2)22-26-13-16(25)14-27-22/h8-15,17,21,30H,6-7H2,1-5H3,(H,29,31)
• InChIKey: VOFHDSUEBWKFLS-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 111.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.09
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine?

The IUPAC name of N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine (CID 155197467) is N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine.

What is the SMILES notation for N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine?

The canonical SMILES for N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine is CCOC(c1ncc(Cl)cn1)C(C)SNc1nnc(C2C=CN(CC)N2)n1-c1c(OC)cccc1OC.

What is the InChIKey of N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine?

The InChIKey is VOFHDSUEBWKFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN8O3S/c1-6-32-12-11-17(30-32)23-28-29-24(33(23)20-18(34-4)9-8-10-19(20)35-5)31-37-15(3)21(36-7-2)22-26-13-16(25)14-27-22/h8-15,17,21,30H,6-7H2,1-5H3,(H,29,31).

What are the key properties of N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine?

N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine has a molecular weight of 547.09 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-chloropyrimidin-2-yl)-1-ethoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 155197467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).