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

C14H18ClN3O — CID 115396576

IUPAC[4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol
SMILESCc1ccc(-c2nnc(CO)n2C(C)(C)C)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-9-5-6-10(7-11(9)15)13-17-16-12(8-19)18(13)14(2,3)4/h5-7,19H,8H2,1-4H3
InChIKeyGUQQOVHQCNPLEX-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.15
Rot. Bonds2

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

[4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396576) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is [4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396576
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name[4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol
SMILESCc1ccc(-c2nnc(CO)n2C(C)(C)C)cc1Cl
InChIInChI=1S/C14H18ClN3O/c1-9-5-6-10(7-11(9)15)13-17-16-12(8-19)18(13)14(2,3)4/h5-7,19H,8H2,1-4H3
InChIKeyGUQQOVHQCNPLEX-UHFFFAOYSA-N
XLogP3.15
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-tert-butyl-5-(3-chloro-5-methylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396521
4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole
CID 113302026
[4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396528
[4-tert-butyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396470
[4-tert-butyl-5-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396506
4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 115390628
3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole
CID 113397076
3-(chloromethyl)-5-(3-chloro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398606
[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 82878332
[4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 115396537
[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 107984336
[5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943875

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol (CID 115396576) is [4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol is Cc1ccc(-c2nnc(CO)n2C(C)(C)C)cc1Cl.
What is the InChIKey of [4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is GUQQOVHQCNPLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-9-5-6-10(7-11(9)15)13-17-16-12(8-19)18(13)14(2,3)4/h5-7,19H,8H2,1-4H3.
What are the key properties of [4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol?
[4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 279.77 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).