4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol

C16H23N3O2 — CID 131910272

IUPAC4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol
SMILESCc1nc(-c2ccc(CCC(C)(C)O)cc2)n(CCO)n1
InChIInChI=1S/C16H23N3O2/c1-12-17-15(19(18-12)10-11-20)14-6-4-13(5-7-14)8-9-16(2,3)21/h4-7,20-21H,8-11H2,1-3H3
InChIKeyAOTVYPGMPVWQCX-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.95
Rot. Bonds6

About 4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol

4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol (PubChem CID 131910272) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol
PubChem CID131910272
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol
SMILESCc1nc(-c2ccc(CCC(C)(C)O)cc2)n(CCO)n1
InChIInChI=1S/C16H23N3O2/c1-12-17-15(19(18-12)10-11-20)14-6-4-13(5-7-14)8-9-16(2,3)21/h4-7,20-21H,8-11H2,1-3H3
InChIKeyAOTVYPGMPVWQCX-UHFFFAOYSA-N
XLogP1.95
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol?
The IUPAC name of 4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol (CID 131910272) is 4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol is Cc1nc(-c2ccc(CCC(C)(C)O)cc2)n(CCO)n1.
What is the InChIKey of 4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol?
The InChIKey is AOTVYPGMPVWQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12-17-15(19(18-12)10-11-20)14-6-4-13(5-7-14)8-9-16(2,3)21/h4-7,20-21H,8-11H2,1-3H3.
What are the key properties of 4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol?
4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol has a molecular weight of 289.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]-2-methylbutan-2-ol is sourced from PubChem (CID 131910272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).