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

C28H33N5O3S — CID 139298433

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

tert-butyl N-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate (PubChem CID 139298433) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(5-cyclopentylsulfanyl-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-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate
• PubChem CID: 139298433
• Molecular Formula: C28H33N5O3S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.23
• IUPAC Name: tert-butyl N-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate
• SMILES: Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H33N5O3S/c1-20-17-23(14-13-21(20)9-7-16-30-27(34)36-28(2,3)4)35-19-25-31-32-26(37-24-11-5-6-12-24)33(25)22-10-8-15-29-18-22/h8,10,13-15,17-18,24H,5-6,11-12,16,19H2,1-4H3,(H,30,34)
• InChIKey: ALIHQGWLTYNGBM-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[(5-cyclopentylsulfanyl-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-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate (CID 139298433) is tert-butyl N-[3-[4-[(5-cyclopentylsulfanyl-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-cyclopentylsulfanyl-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-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate is Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCNC(=O)OC(C)(C)C.

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

The InChIKey is ALIHQGWLTYNGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-20-17-23(14-13-21(20)9-7-16-30-27(34)36-28(2,3)4)35-19-25-31-32-26(37-24-11-5-6-12-24)33(25)22-10-8-15-29-18-22/h8,10,13-15,17-18,24H,5-6,11-12,16,19H2,1-4H3,(H,30,34).

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

tert-butyl N-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate has a molecular weight of 519.67 g/mol, XLogP of 5.46, 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-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 139298433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).