1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one

C10H17N3O2 — CID 177087440

IUPAC1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCn1nncc1CO
InChIInChI=1S/C10H17N3O2/c1-10(2,3)9(15)4-5-13-8(7-14)6-11-12-13/h6,14H,4-5,7H2,1-3H3
InChIKeyNOMOIXBSKWIGGO-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.78
Rot. Bonds4

About 1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one

1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one (PubChem CID 177087440) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one
PubChem CID177087440
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCn1nncc1CO
InChIInChI=1S/C10H17N3O2/c1-10(2,3)9(15)4-5-13-8(7-14)6-11-12-13/h6,14H,4-5,7H2,1-3H3
InChIKeyNOMOIXBSKWIGGO-UHFFFAOYSA-N
XLogP0.78
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one
CID 177087396
1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one
CID 166119527
[3-(2-methoxyethyl)triazol-4-yl]methanol
CID 112757669
[3-(3-fluoropropyl)triazol-4-yl]methanol
CID 130566339
(3-methyltriazol-4-yl)methanol
CID 12654348
2-(tert-butylamino)-4-[5-(2,2-dimethylpropyl)triazol-1-yl]butanoic acid
CID 170196934
3-[5-(hydroxymethyl)triazol-1-yl]propane-1,2-diol
CID 82210393
1-(3-ethyltriazol-4-yl)-2,2-dimethylpropan-1-one
CID 126974247
3-(3-propyltriazol-4-yl)propan-1-ol
CID 114690518
2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol
CID 172966629
6-[5-(2-methoxyethyl)triazol-1-yl]hexan-2-one
CID 167512912
4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid
CID 82222525

Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one (CID 177087440) is 1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)CCn1nncc1CO.
What is the InChIKey of 1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one?
The InChIKey is NOMOIXBSKWIGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-10(2,3)9(15)4-5-13-8(7-14)6-11-12-13/h6,14H,4-5,7H2,1-3H3.
What are the key properties of 1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one?
1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one has a molecular weight of 211.26 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 177087440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).