3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide

C21H32ClN5O4S — CID 155052296

About 3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide

3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide (PubChem CID 155052296) has the molecular formula C21H32ClN5O4S and a molecular weight of 486.04 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide.

Molecular Properties

• Compound Name: 3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide
• PubChem CID: 155052296
• Molecular Formula: C21H32ClN5O4S
• Molecular Weight: 486.04 g/mol
• Exact Mass: 485.19
• IUPAC Name: 3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide
• SMILES: COCC(COC)n1c(NS(=O)C(C)C(C)c2ccc(Cl)cn2)nnc1C1CCC(C)O1
• InChI: InChI=1S/C21H32ClN5O4S/c1-13-6-9-19(31-13)20-24-25-21(27(20)17(11-29-4)12-30-5)26-32(28)15(3)14(2)18-8-7-16(22)10-23-18/h7-8,10,13-15,17,19H,6,9,11-12H2,1-5H3,(H,25,26)
• InChIKey: JCJGSNXPWMTUQL-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.04
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide?

The IUPAC name of 3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide (CID 155052296) is 3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide.

What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide?

The canonical SMILES for 3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide is COCC(COC)n1c(NS(=O)C(C)C(C)c2ccc(Cl)cn2)nnc1C1CCC(C)O1.

What is the InChIKey of 3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide?

The InChIKey is JCJGSNXPWMTUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN5O4S/c1-13-6-9-19(31-13)20-24-25-21(27(20)17(11-29-4)12-30-5)26-32(28)15(3)14(2)18-8-7-16(22)10-23-18/h7-8,10,13-15,17,19H,6,9,11-12H2,1-5H3,(H,25,26).

What are the key properties of 3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide?

3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide has a molecular weight of 486.04 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide is sourced from PubChem (CID 155052296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).