2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol

C16H22ClN3O — CID 139925994

IUPAC2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol
SMILESCC(C)(C)c1nc(CCc2ccccc2Cl)n(CCO)n1
InChIInChI=1S/C16H22ClN3O/c1-16(2,3)15-18-14(20(19-15)10-11-21)9-8-12-6-4-5-7-13(12)17/h4-7,21H,8-11H2,1-3H3
InChIKeyNOENSVGHNIRGGJ-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.01
Rot. Bonds5

About 2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol

2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol (PubChem CID 139925994) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol
PubChem CID139925994
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol
SMILESCC(C)(C)c1nc(CCc2ccccc2Cl)n(CCO)n1
InChIInChI=1S/C16H22ClN3O/c1-16(2,3)15-18-14(20(19-15)10-11-21)9-8-12-6-4-5-7-13(12)17/h4-7,21H,8-11H2,1-3H3
InChIKeyNOENSVGHNIRGGJ-UHFFFAOYSA-N
XLogP3.01
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-benzyl-5-tert-butyl-1,2,4-triazol-3-yl)acetic acid
CID 54775576
2-(2-chlorophenyl)ethanol;ethane
CID 142279480
5-[2-(2-chlorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-amine
CID 82021393
2-[1-(2-chlorophenyl)-3-ethyl-4,4-dimethylpentan-3-yl]sulfanylethanol
CID 123836444
(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methanol
CID 156722449
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2-chlorophenyl)acetamide
CID 60594734
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine
CID 121320487
1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 2974870
1-[2-[5-[(2-chlorophenoxy)methyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
CID 72867955
4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole
CID 154613533
5-[4-[2-[2-(2-chlorophenyl)ethyl]-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-(hydroxymethyl)benzenesulfinate
CID 90377918
1-[2-(2-chlorophenyl)ethyl]naphthalene
CID 20686215

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol (CID 139925994) is 2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol is CC(C)(C)c1nc(CCc2ccccc2Cl)n(CCO)n1.
What is the InChIKey of 2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol?
The InChIKey is NOENSVGHNIRGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-16(2,3)15-18-14(20(19-15)10-11-21)9-8-12-6-4-5-7-13(12)17/h4-7,21H,8-11H2,1-3H3.
What are the key properties of 2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol?
2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol has a molecular weight of 307.82 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 139925994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).