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

C9H17N3O2 — CID 103452773

IUPAC1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
SMILESCC(O)C(O)Cc1ncnn1C(C)C
InChIInChI=1S/C9H17N3O2/c1-6(2)12-9(10-5-11-12)4-8(14)7(3)13/h5-8,13-14H,4H2,1-3H3
InChIKeyKVVWBKUXZDLNHA-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.14
Rot. Bonds4

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

1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol (PubChem CID 103452773) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol.

Molecular Properties

Compound Name1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
PubChem CID103452773
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
SMILESCC(O)C(O)Cc1ncnn1C(C)C
InChIInChI=1S/C9H17N3O2/c1-6(2)12-9(10-5-11-12)4-8(14)7(3)13/h5-8,13-14H,4H2,1-3H3
InChIKeyKVVWBKUXZDLNHA-UHFFFAOYSA-N
XLogP0.14
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.14
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)hexane-2,3-diol
CID 103454995
3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol
CID 115813961
(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
CID 106702633
3-(dimethylamino)-3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 79061121
1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 115813779
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanol
CID 115813812
2-methyl-1-phenyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 104846308
1,1,1-trifluoro-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 104999487
1-(2,6-difluorophenyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-ol
CID 115813882
1-cyclobutyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-ol
CID 103170087
3-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-pyrrolidin-1-ylbutan-2-ol
CID 79055699
[1-methylsulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-yl]hydrazine
CID 105214004

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol?
The IUPAC name of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol (CID 103452773) is 1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol.
What is the SMILES notation for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol?
The canonical SMILES for 1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol is CC(O)C(O)Cc1ncnn1C(C)C.
What is the InChIKey of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol?
The InChIKey is KVVWBKUXZDLNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-6(2)12-9(10-5-11-12)4-8(14)7(3)13/h5-8,13-14H,4H2,1-3H3.
What are the key properties of 1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol?
1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol has a molecular weight of 199.25 g/mol, XLogP of 0.14, 4 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)butane-2,3-diol is sourced from PubChem (CID 103452773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).