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

C16H23N3O — CID 115396537

IUPAC[4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol
SMILESCc1ccc(C)c(Cc2nnc(CO)n2C(C)(C)C)c1
InChIInChI=1S/C16H23N3O/c1-11-6-7-12(2)13(8-11)9-14-17-18-15(10-20)19(14)16(3,4)5/h6-8,20H,9-10H2,1-5H3
InChIKeyRVJDUBRMLMCCFQ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.73
Rot. Bonds3

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

[4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 115396537) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is [4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol
PubChem CID115396537
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name[4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol
SMILESCc1ccc(C)c(Cc2nnc(CO)n2C(C)(C)C)c1
InChIInChI=1S/C16H23N3O/c1-11-6-7-12(2)13(8-11)9-14-17-18-15(10-20)19(14)16(3,4)5/h6-8,20H,9-10H2,1-5H3
InChIKeyRVJDUBRMLMCCFQ-UHFFFAOYSA-N
XLogP2.73
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(2,5-dimethylphenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396870
[4-tert-butyl-5-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396506
4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole
CID 113301221
[4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 115396561
[4-tert-butyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396470
[4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396576
3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole
CID 113302453
3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397481
3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine
CID 28916028
[5-(2,5-dimethylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301734
1,3-bis[(2,5-dimethylphenyl)methyl]-2,5-dimethylbenzene
CID 20734489
5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione
CID 104601805

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol (CID 115396537) is [4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol is Cc1ccc(C)c(Cc2nnc(CO)n2C(C)(C)C)c1.
What is the InChIKey of [4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is RVJDUBRMLMCCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-11-6-7-12(2)13(8-11)9-14-17-18-15(10-20)19(14)16(3,4)5/h6-8,20H,9-10H2,1-5H3.
What are the key properties of [4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 273.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).