tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate

C29H33N5O3S — CID 139298212

About tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate

tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate (PubChem CID 139298212) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate
• PubChem CID: 139298212
• Molecular Formula: C29H33N5O3S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.23
• IUPAC Name: tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate
• SMILES: Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H33N5O3S/c1-21-18-24(15-14-22(21)10-8-17-31-28(35)37-29(2,3)4)36-20-26-32-33-27(38-25-12-6-5-7-13-25)34(26)23-11-9-16-30-19-23/h6,9,11-12,14-16,18-19,25H,5,7,13,17,20H2,1-4H3,(H,31,35)
• InChIKey: ORXVYFUTEAZLIN-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate (CID 139298212) is tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate is Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate?

The InChIKey is ORXVYFUTEAZLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-21-18-24(15-14-22(21)10-8-17-31-28(35)37-29(2,3)4)36-20-26-32-33-27(38-25-12-6-5-7-13-25)34(26)23-11-9-16-30-19-23/h6,9,11-12,14-16,18-19,25H,5,7,13,17,20H2,1-4H3,(H,31,35).

What are the key properties of tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate?

tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate has a molecular weight of 531.68 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 139298212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).