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

C18H25ClN6O3S — CID 155052342

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

N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(1,4-dioxan-2-yl)-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine (PubChem CID 155052342) has the molecular formula C18H25ClN6O3S and a molecular weight of 440.96 g/mol. Its IUPAC name is N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(1,4-dioxan-2-yl)-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(1,4-dioxan-2-yl)-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine
• PubChem CID: 155052342
• Molecular Formula: C18H25ClN6O3S
• Molecular Weight: 440.96 g/mol
• Exact Mass: 440.14
• IUPAC Name: N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(1,4-dioxan-2-yl)-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine
• SMILES: COC(c1ncc(Cl)cn1)C(C)SNc1nnc(C2COCCO2)n1C1(C)CC1
• InChI: InChI=1S/C18H25ClN6O3S/c1-11(14(26-3)15-20-8-12(19)9-21-15)29-24-17-23-22-16(13-10-27-6-7-28-13)25(17)18(2)4-5-18/h8-9,11,13-14H,4-7,10H2,1-3H3,(H,23,24)
• InChIKey: ZCJKTHYSGLBWBL-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 96.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.96
LogP ≤ 5	3.15
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-5-(1,4-dioxan-2-yl)-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine?

The IUPAC name of N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(1,4-dioxan-2-yl)-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine (CID 155052342) is N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(1,4-dioxan-2-yl)-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine.

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

The canonical SMILES for N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(1,4-dioxan-2-yl)-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine is COC(c1ncc(Cl)cn1)C(C)SNc1nnc(C2COCCO2)n1C1(C)CC1.

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

The InChIKey is ZCJKTHYSGLBWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O3S/c1-11(14(26-3)15-20-8-12(19)9-21-15)29-24-17-23-22-16(13-10-27-6-7-28-13)25(17)18(2)4-5-18/h8-9,11,13-14H,4-7,10H2,1-3H3,(H,23,24).

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

N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(1,4-dioxan-2-yl)-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine has a molecular weight of 440.96 g/mol, XLogP of 3.15, 8 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-5-(1,4-dioxan-2-yl)-4-(1-methylcyclopropyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 155052342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).