1-(5-chloropyrimidin-2-yl)-N-[4-(dicyclopropylmethyl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide

C21H31ClN6O4S — CID 145396974

About 1-(5-chloropyrimidin-2-yl)-N-[4-(dicyclopropylmethyl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide

1-(5-chloropyrimidin-2-yl)-N-[4-(dicyclopropylmethyl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide (PubChem CID 145396974) has the molecular formula C21H31ClN6O4S and a molecular weight of 499.04 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(dicyclopropylmethyl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(dicyclopropylmethyl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
• PubChem CID: 145396974
• Molecular Formula: C21H31ClN6O4S
• Molecular Weight: 499.04 g/mol
• Exact Mass: 498.18
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(dicyclopropylmethyl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
• SMILES: COC(c1ncc(Cl)cn1)C(C)S(=O)Nc1nnc(CCOCCO)n1C(C1CC1)C1CC1
• InChI: InChI=1S/C21H31ClN6O4S/c1-13(19(31-2)20-23-11-16(22)12-24-20)33(30)27-21-26-25-17(7-9-32-10-8-29)28(21)18(14-3-4-14)15-5-6-15/h11-15,18-19,29H,3-10H2,1-2H3,(H,26,27)
• InChIKey: JVMKMNWOUNPTHU-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 124.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.04
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(dicyclopropylmethyl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(dicyclopropylmethyl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide (CID 145396974) is 1-(5-chloropyrimidin-2-yl)-N-[4-(dicyclopropylmethyl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[4-(dicyclopropylmethyl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-(dicyclopropylmethyl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide is COC(c1ncc(Cl)cn1)C(C)S(=O)Nc1nnc(CCOCCO)n1C(C1CC1)C1CC1.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[4-(dicyclopropylmethyl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?

The InChIKey is JVMKMNWOUNPTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN6O4S/c1-13(19(31-2)20-23-11-16(22)12-24-20)33(30)27-21-26-25-17(7-9-32-10-8-29)28(21)18(14-3-4-14)15-5-6-15/h11-15,18-19,29H,3-10H2,1-2H3,(H,26,27).

What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[4-(dicyclopropylmethyl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide?

1-(5-chloropyrimidin-2-yl)-N-[4-(dicyclopropylmethyl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide has a molecular weight of 499.04 g/mol, XLogP of 2.49, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-N-[4-(dicyclopropylmethyl)-5-[2-(2-hydroxyethoxy)ethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide is sourced from PubChem (CID 145396974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).