4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol

C16H23N3O2 — CID 105107906

IUPAC4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol
SMILESCc1cccc(OCCC(O)Cc2ncnn2C(C)C)c1
InChIInChI=1S/C16H23N3O2/c1-12(2)19-16(17-11-18-19)10-14(20)7-8-21-15-6-4-5-13(3)9-15/h4-6,9,11-12,14,20H,7-8,10H2,1-3H3
InChIKeyJUMUXWZNIKJXLP-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.54
Rot. Bonds7

About 4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol

4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol (PubChem CID 105107906) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol.

Molecular Properties

Compound Name4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol
PubChem CID105107906
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol
SMILESCc1cccc(OCCC(O)Cc2ncnn2C(C)C)c1
InChIInChI=1S/C16H23N3O2/c1-12(2)19-16(17-11-18-19)10-14(20)7-8-21-15-6-4-5-13(3)9-15/h4-6,9,11-12,14,20H,7-8,10H2,1-3H3
InChIKeyJUMUXWZNIKJXLP-UHFFFAOYSA-N
XLogP2.54
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-1-(3-methylphenoxy)heptan-3-ol
CID 105085561
5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole
CID 66042710
1-(1-ethylpyrazol-4-yl)-4-(3-methylphenoxy)butan-2-ol
CID 105082863
5-ethoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 105107928
1-(5-fluoro-2-methylphenyl)-4-(3-methylphenoxy)butan-2-ol
CID 105377568
1-(2,6-difluorophenyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-ol
CID 115813882
4-(3-methylphenoxy)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 105162519
5-methyl-1-(3-methylphenoxy)octan-3-ol
CID 105089801
4-methoxy-1-(3-methylphenoxy)butan-2-ol
CID 117236744
1-(5-bromo-3-pyridinyl)-4-(3-methylphenoxy)butan-2-ol
CID 105126440
1-(3-methylphenoxy)hex-5-en-3-ol
CID 105081716
6-methyl-1-(3-methylphenoxy)hept-6-en-3-ol
CID 105127429

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol?
The IUPAC name of 4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol (CID 105107906) is 4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol.
What is the SMILES notation for 4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol?
The canonical SMILES for 4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol is Cc1cccc(OCCC(O)Cc2ncnn2C(C)C)c1.
What is the InChIKey of 4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol?
The InChIKey is JUMUXWZNIKJXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12(2)19-16(17-11-18-19)10-14(20)7-8-21-15-6-4-5-13(3)9-15/h4-6,9,11-12,14,20H,7-8,10H2,1-3H3.
What are the key properties of 4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol?
4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol has a molecular weight of 289.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol is sourced from PubChem (CID 105107906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).