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

C8H13N3O — CID 115395407

IUPAC4-methyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole
SMILESCn1cnnc1CC1CCCO1
InChIInChI=1S/C8H13N3O/c1-11-6-9-10-8(11)5-7-3-2-4-12-7/h6-7H,2-5H2,1H3
InChIKeyFMVZWFDVMPKIRP-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.54
Rot. Bonds2

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

4-methyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole (PubChem CID 115395407) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-methyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole
PubChem CID115395407
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name4-methyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole
SMILESCn1cnnc1CC1CCCO1
InChIInChI=1S/C8H13N3O/c1-11-6-9-10-8(11)5-7-3-2-4-12-7/h6-7H,2-5H2,1H3
InChIKeyFMVZWFDVMPKIRP-UHFFFAOYSA-N
XLogP0.54
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.54
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-(4-Methyl-1,2,4-triazol-3-yl)pentan-1-ol
CID 69341495
4-Methyl-3-(oxolan-2-yl)-1,2,4-triazole
CID 115395251
1-[(2R,5R)-5-ethyloxolan-2-yl]-3-methyl-1,2,4-triazole
CID 143609309
3-(2-Methoxybutyl)-4-methyl-1,2,4-triazole
CID 168894089
3-Chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole
CID 63389632
3-Chloro-5-ethyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole
CID 63389634
3-Chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole
CID 63389685

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole (CID 115395407) is 4-methyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole is Cn1cnnc1CC1CCCO1.
What is the InChIKey of 4-methyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is FMVZWFDVMPKIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-11-6-9-10-8(11)5-7-3-2-4-12-7/h6-7H,2-5H2,1H3.
What are the key properties of 4-methyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole?
4-methyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 167.21 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 115395407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).