N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-amine

C18H22ClN7O2S — CID 155418250

About N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-amine

N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-amine (PubChem CID 155418250) has the molecular formula C18H22ClN7O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2-methoxyethyl)-5-pyridin-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-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-amine
• PubChem CID: 155418250
• Molecular Formula: C18H22ClN7O2S
• Molecular Weight: 435.94 g/mol
• Exact Mass: 435.12
• IUPAC Name: N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-amine
• SMILES: COCCn1c(NSC(C)C(OC)c2ncc(Cl)cn2)nnc1-c1ccccn1
• InChI: InChI=1S/C18H22ClN7O2S/c1-12(15(28-3)16-21-10-13(19)11-22-16)29-25-18-24-23-17(26(18)8-9-27-2)14-6-4-5-7-20-14/h4-7,10-12,15H,8-9H2,1-3H3,(H,24,25)
• InChIKey: JUMFHZOVUCQGPI-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 99.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.94
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methoxyethyl)-5-pyridin-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-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-amine (CID 155418250) is N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2-methoxyethyl)-5-pyridin-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-methoxyethyl)-5-pyridin-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-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-amine is COCCn1c(NSC(C)C(OC)c2ncc(Cl)cn2)nnc1-c1ccccn1.

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

The InChIKey is JUMFHZOVUCQGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O2S/c1-12(15(28-3)16-21-10-13(19)11-22-16)29-25-18-24-23-17(26(18)8-9-27-2)14-6-4-5-7-20-14/h4-7,10-12,15H,8-9H2,1-3H3,(H,24,25).

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

N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-4-(2-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-amine has a molecular weight of 435.94 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-methoxyethyl)-5-pyridin-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 155418250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).