2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile

C26H30N4O2S — CID 45355976

About 2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile

2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile (PubChem CID 45355976) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile
• PubChem CID: 45355976
• Molecular Formula: C26H30N4O2S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.21
• IUPAC Name: 2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile
• SMILES: C=CCn1c(SCC(O)COc2ccc(CC#N)cc2)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C26H30N4O2S/c1-5-16-30-24(20-8-10-21(11-9-20)26(2,3)4)28-29-25(30)33-18-22(31)17-32-23-12-6-19(7-13-23)14-15-27/h5-13,22,31H,1,14,16-18H2,2-4H3
• InChIKey: UQVSVDRZEAJJAR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 83.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile?

The IUPAC name of 2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile (CID 45355976) is 2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile.

What is the SMILES notation for 2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile?

The canonical SMILES for 2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile is C=CCn1c(SCC(O)COc2ccc(CC#N)cc2)nnc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile?

The InChIKey is UQVSVDRZEAJJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-5-16-30-24(20-8-10-21(11-9-20)26(2,3)4)28-29-25(30)33-18-22(31)17-32-23-12-6-19(7-13-23)14-15-27/h5-13,22,31H,1,14,16-18H2,2-4H3.

What are the key properties of 2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile?

2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile has a molecular weight of 462.62 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile is sourced from PubChem (CID 45355976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).