4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole

C7H13N3O — CID 112605963

IUPAC4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole
SMILESCC(C)OCc1nncn1C
InChIInChI=1S/C7H13N3O/c1-6(2)11-4-7-9-8-5-10(7)3/h5-6H,4H2,1-3H3
InChIKeyXIWGZUQWDMKLPO-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.74
Rot. Bonds3

About 4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole

4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole (PubChem CID 112605963) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole
PubChem CID112605963
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole
SMILESCC(C)OCc1nncn1C
InChIInChI=1S/C7H13N3O/c1-6(2)11-4-7-9-8-5-10(7)3/h5-6H,4H2,1-3H3
InChIKeyXIWGZUQWDMKLPO-UHFFFAOYSA-N
XLogP0.74
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 15707893
3-(Diethoxymethyl)-4-methyl-4H-1,2,4-triazole
CID 20577141
4-Propyl-4H-1,2,4-triazole-3-methanol
CID 22938629
1-(4-methyl-4H-1,2,4-triazol-3-yl)ethan-1-ol
CID 45085253
1-(1-methyl-1H-1,2,4-triazol-5-yl)ethan-1-ol
CID 89881889
1-Fluoro-3-(propan-2-yloxymethyl)-1,2,4-triazole
CID 177033181
4-(2,2-Difluoroethyl)-3-(methoxymethyl)-1,2,4-triazole
CID 178822883
1-(2,2-Difluoroethyl)-3-(propan-2-yloxymethyl)-1,2,4-triazole
CID 178822915
4-(2,2-Difluoroethyl)-3-(ethoxymethyl)-1,2,4-triazole
CID 178823291
4-(2,2-Difluoroethyl)-3-(propan-2-yloxymethyl)-1,2,4-triazole
CID 178823555
1-(2,2-Difluoroethyl)-5-(propan-2-yloxymethyl)-1,2,4-triazole
CID 178823940
4-(2-Methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213651

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole (CID 112605963) is 4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole is CC(C)OCc1nncn1C.
What is the InChIKey of 4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole?
The InChIKey is XIWGZUQWDMKLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-6(2)11-4-7-9-8-5-10(7)3/h5-6H,4H2,1-3H3.
What are the key properties of 4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole?
4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole has a molecular weight of 155.20 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(propan-2-yloxymethyl)-1,2,4-triazole is sourced from PubChem (CID 112605963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).