4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol

C19H21N3O — CID 90129398

IUPAC4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol
SMILESCC(C)(C)n1nc(-c2ccccc2)nc1Cc1ccc(O)cc1
InChIInChI=1S/C19H21N3O/c1-19(2,3)22-17(13-14-9-11-16(23)12-10-14)20-18(21-22)15-7-5-4-6-8-15/h4-12,23H,13H2,1-3H3
InChIKeyPSZBXBIBASDDKS-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.00
Rot. Bonds3

About 4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol

4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol (PubChem CID 90129398) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol
PubChem CID90129398
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol
SMILESCC(C)(C)n1nc(-c2ccccc2)nc1Cc1ccc(O)cc1
InChIInChI=1S/C19H21N3O/c1-19(2,3)22-17(13-14-9-11-16(23)12-10-14)20-18(21-22)15-7-5-4-6-8-15/h4-12,23H,13H2,1-3H3
InChIKeyPSZBXBIBASDDKS-UHFFFAOYSA-N
XLogP4.00
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol?
The IUPAC name of 4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol (CID 90129398) is 4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol.
What is the SMILES notation for 4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol?
The canonical SMILES for 4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol is CC(C)(C)n1nc(-c2ccccc2)nc1Cc1ccc(O)cc1.
What is the InChIKey of 4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol?
The InChIKey is PSZBXBIBASDDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-19(2,3)22-17(13-14-9-11-16(23)12-10-14)20-18(21-22)15-7-5-4-6-8-15/h4-12,23H,13H2,1-3H3.
What are the key properties of 4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol?
4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol has a molecular weight of 307.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenol is sourced from PubChem (CID 90129398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).