1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one

C10H17N3O3 — CID 79493427

IUPAC1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
SMILESCOC(OC)C(=O)Cc1ncnn1C(C)C
InChIInChI=1S/C10H17N3O3/c1-7(2)13-9(11-6-12-13)5-8(14)10(15-3)16-4/h6-7,10H,5H2,1-4H3
InChIKeyWLRGEGOVZQENBS-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.59
Rot. Bonds6

About 1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one

1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one (PubChem CID 79493427) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
PubChem CID79493427
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
SMILESCOC(OC)C(=O)Cc1ncnn1C(C)C
InChIInChI=1S/C10H17N3O3/c1-7(2)13-9(11-6-12-13)5-8(14)10(15-3)16-4/h6-7,10H,5H2,1-4H3
InChIKeyWLRGEGOVZQENBS-UHFFFAOYSA-N
XLogP0.59
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
1-methoxy-1-phenyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 116751556
3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114981433
3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114029038
4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one
CID 103023319
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
1-(2-methoxyethylamino)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 116591674
3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103447395
2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 146107348
1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146999
1-(6-bicyclo[3.1.0]hexanyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981552
1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 105110355

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
The IUPAC name of 1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one (CID 79493427) is 1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one.
What is the SMILES notation for 1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
The canonical SMILES for 1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one is COC(OC)C(=O)Cc1ncnn1C(C)C.
What is the InChIKey of 1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
The InChIKey is WLRGEGOVZQENBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(2)13-9(11-6-12-13)5-8(14)10(15-3)16-4/h6-7,10H,5H2,1-4H3.
What are the key properties of 1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one?
1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one has a molecular weight of 227.26 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one is sourced from PubChem (CID 79493427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).