1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol

C11H21N3O2 — CID 103454995

IUPAC1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol
SMILESCCCC(O)C(O)Cc1ncnn1C(C)C
InChIInChI=1S/C11H21N3O2/c1-4-5-9(15)10(16)6-11-12-7-13-14(11)8(2)3/h7-10,15-16H,4-6H2,1-3H3
InChIKeySNBXVPOITMKYLU-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.92
Rot. Bonds6

About 1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol

1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol (PubChem CID 103454995) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol.

Molecular Properties

Compound Name1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol
PubChem CID103454995
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol
SMILESCCCC(O)C(O)Cc1ncnn1C(C)C
InChIInChI=1S/C11H21N3O2/c1-4-5-9(15)10(16)6-11-12-7-13-14(11)8(2)3/h7-10,15-16H,4-6H2,1-3H3
InChIKeySNBXVPOITMKYLU-UHFFFAOYSA-N
XLogP0.92
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
CID 103452773
3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol
CID 115813961
N-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-propylhexan-2-amine
CID 104999745
3-(dimethylamino)-3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 79061121
5-ethoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 105107928
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(3-propylimidazol-4-yl)ethanol
CID 66131445
3-ethoxy-3-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 116752288
3-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-N-propylhexan-2-amine
CID 116719460
N-ethyl-4-methylsulfanyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 105160437
1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridin-4-ylbutan-2-ol
CID 105107794
(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
CID 106702633
1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 115813779

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol?
The IUPAC name of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol (CID 103454995) is 1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol.
What is the SMILES notation for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol?
The canonical SMILES for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol is CCCC(O)C(O)Cc1ncnn1C(C)C.
What is the InChIKey of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol?
The InChIKey is SNBXVPOITMKYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-4-5-9(15)10(16)6-11-12-7-13-14(11)8(2)3/h7-10,15-16H,4-6H2,1-3H3.
What are the key properties of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol?
1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol has a molecular weight of 227.31 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol is sourced from PubChem (CID 103454995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).