tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate

C21H31N5O3S — CID 55860335

About tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 55860335) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 55860335
• Molecular Formula: C21H31N5O3S
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.21
• IUPAC Name: tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate
• SMILES: COc1ccc(-c2nn(CN3CCC(NC(=O)OC(C)(C)C)CC3)c(=S)n2C)cc1
• InChI: InChI=1S/C21H31N5O3S/c1-21(2,3)29-19(27)22-16-10-12-25(13-11-16)14-26-20(30)24(4)18(23-26)15-6-8-17(28-5)9-7-15/h6-9,16H,10-14H2,1-5H3,(H,22,27)
• InChIKey: GZZHGMZDQKXCOK-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate (CID 55860335) is tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate is COc1ccc(-c2nn(CN3CCC(NC(=O)OC(C)(C)C)CC3)c(=S)n2C)cc1.

What is the InChIKey of tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate?

The InChIKey is GZZHGMZDQKXCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-21(2,3)29-19(27)22-16-10-12-25(13-11-16)14-26-20(30)24(4)18(23-26)15-6-8-17(28-5)9-7-15/h6-9,16H,10-14H2,1-5H3,(H,22,27).

What are the key properties of tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 433.58 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55860335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).