4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole

C9H15N3O — CID 115395313

IUPAC4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole
SMILESCn1cnnc1CC1CCCCO1
InChIInChI=1S/C9H15N3O/c1-12-7-10-11-9(12)6-8-4-2-3-5-13-8/h7-8H,2-6H2,1H3
InChIKeyMWLWPJYIJIVDME-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.93
Rot. Bonds2

About 4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole

4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole (PubChem CID 115395313) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole
PubChem CID115395313
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole
SMILESCn1cnnc1CC1CCCCO1
InChIInChI=1S/C9H15N3O/c1-12-7-10-11-9(12)6-8-4-2-3-5-13-8/h7-8H,2-6H2,1H3
InChIKeyMWLWPJYIJIVDME-UHFFFAOYSA-N
XLogP0.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(R)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole
CID 175875264
3-[(S)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole
CID 175875307
3-[(S)-fluoro-[(2R)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole
CID 176090262
3-[(R)-fluoro-[(2R)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole
CID 176090269
3-[Fluoro(oxetan-2-yl)methyl]-4-methyl-1,2,4-triazole
CID 176090273
5-(oxan-2-ylmethyl)-1H-1,2,4-triazole
CID 70122417
4-Methyl-3-(oxan-4-yl)-1,2,4-triazole
CID 115395424
Hexane;7-methoxy-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 168893977
3-(2-Methoxybutyl)-4-methyl-1,2,4-triazole
CID 168894089
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-propyloxan-4-amine
CID 64099672
2-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxan-4-amine
CID 64099870
2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxan-4-amine
CID 64102026

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole (CID 115395313) is 4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole is Cn1cnnc1CC1CCCCO1.
What is the InChIKey of 4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is MWLWPJYIJIVDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-12-7-10-11-9(12)6-8-4-2-3-5-13-8/h7-8H,2-6H2,1H3.
What are the key properties of 4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole?
4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 181.24 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 115395313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).