N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine

C23H29ClN6O4S — CID 155052316

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

N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine (PubChem CID 155052316) has the molecular formula C23H29ClN6O4S and a molecular weight of 521.04 g/mol. Its IUPAC name is N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine
• PubChem CID: 155052316
• Molecular Formula: C23H29ClN6O4S
• Molecular Weight: 521.04 g/mol
• Exact Mass: 520.17
• IUPAC Name: N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSC(C)C(OC)c2ncc(Cl)cn2)nnc1C1CCC(C)O1
• InChI: InChI=1S/C23H29ClN6O4S/c1-13-9-10-18(34-13)22-27-28-23(30(22)19-16(31-3)7-6-8-17(19)32-4)29-35-14(2)20(33-5)21-25-11-15(24)12-26-21/h6-8,11-14,18,20H,9-10H2,1-5H3,(H,28,29)
• InChIKey: WJYHDRJWQRUCOB-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 105.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.04
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-methoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine?

The IUPAC name of N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine (CID 155052316) is N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine.

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

The canonical SMILES for N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSC(C)C(OC)c2ncc(Cl)cn2)nnc1C1CCC(C)O1.

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

The InChIKey is WJYHDRJWQRUCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O4S/c1-13-9-10-18(34-13)22-27-28-23(30(22)19-16(31-3)7-6-8-17(19)32-4)29-35-14(2)20(33-5)21-25-11-15(24)12-26-21/h6-8,11-14,18,20H,9-10H2,1-5H3,(H,28,29).

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

N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 521.04 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 155052316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).