1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol

C14H19N3O2 — CID 110877250

IUPAC1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)Cn2cnnc2)c1C
InChIInChI=1S/C14H19N3O2/c1-10-4-5-11(2)14(12(10)3)19-7-13(18)6-17-8-15-16-9-17/h4-5,8-9,13,18H,6-7H2,1-3H3
InChIKeyHNWLKWLFOOMYJN-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.64
Rot. Bonds5

About 1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol

1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol (PubChem CID 110877250) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
PubChem CID110877250
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)Cn2cnnc2)c1C
InChIInChI=1S/C14H19N3O2/c1-10-4-5-11(2)14(12(10)3)19-7-13(18)6-17-8-15-16-9-17/h4-5,8-9,13,18H,6-7H2,1-3H3
InChIKeyHNWLKWLFOOMYJN-UHFFFAOYSA-N
XLogP1.64
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylphenoxy)-3-(1,2,4-triazol-4-yl)propan-2-ol
CID 110877241
3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 52870964
3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one
CID 51283425
(2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 94866601
2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 51077719
1-(4-cyclopentylpiperazin-1-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 110887797
1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 166311195
1-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 75402215
(2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 97005567
1-[(5-methyl-2-pyridinyl)sulfanyl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 78894231
1-[4-[4-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]piperazin-1-yl]phenyl]ethanone
CID 18081701
3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 25372678

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The IUPAC name of 1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol (CID 110877250) is 1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol is Cc1ccc(C)c(OCC(O)Cn2cnnc2)c1C.
What is the InChIKey of 1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The InChIKey is HNWLKWLFOOMYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-4-5-11(2)14(12(10)3)19-7-13(18)6-17-8-15-16-9-17/h4-5,8-9,13,18H,6-7H2,1-3H3.
What are the key properties of 1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol?
1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol has a molecular weight of 261.32 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 110877250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).