1-methyl-5-(oxan-4-yl)-1,2,4-triazole

C8H13N3O — CID 67746869

IUPAC1-methyl-5-(oxan-4-yl)-1,2,4-triazole
SMILESCn1ncnc1C1CCOCC1
InChIInChI=1S/C8H13N3O/c1-11-8(9-6-10-11)7-2-4-12-5-3-7/h6-7H,2-5H2,1H3
InChIKeyJHSYNVRJZFMXSW-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.71
Rot. Bonds1

About 1-methyl-5-(oxan-4-yl)-1,2,4-triazole

1-methyl-5-(oxan-4-yl)-1,2,4-triazole (PubChem CID 67746869) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-methyl-5-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-(oxan-4-yl)-1,2,4-triazole
PubChem CID67746869
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-methyl-5-(oxan-4-yl)-1,2,4-triazole
SMILESCn1ncnc1C1CCOCC1
InChIInChI=1S/C8H13N3O/c1-11-8(9-6-10-11)7-2-4-12-5-3-7/h6-7H,2-5H2,1H3
InChIKeyJHSYNVRJZFMXSW-UHFFFAOYSA-N
XLogP0.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-amine
CID 84110719
4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(tetrahydrofuran-3-ylmethyl)piperidine
CID 74237197
1-Bromo-3-[difluoro(oxan-4-yl)methyl]-1,2,4-triazole
CID 141394422
5-(tetrahydro-2H-pyran-3-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 131945334
3-Methyl-1-(oxan-2-yl)-1,2,4-triazole
CID 20744903
[2-(Oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine
CID 65648870
N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 65650815
5-(Oxan-4-yl)-1-propan-2-yl-1,2,4-triazole
CID 67734820
3-(oxan-4-yl)-1H-1,2,4-triazole
CID 91375415
4-Ethyl-3-(oxan-3-yl)-1,2,4-triazole
CID 115394846
4-Methyl-3-(oxan-4-yl)-1,2,4-triazole
CID 115395424
1-Methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole
CID 141181282

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 1-methyl-5-(oxan-4-yl)-1,2,4-triazole (CID 67746869) is 1-methyl-5-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-(oxan-4-yl)-1,2,4-triazole is Cn1ncnc1C1CCOCC1.
What is the InChIKey of 1-methyl-5-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is JHSYNVRJZFMXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-11-8(9-6-10-11)7-2-4-12-5-3-7/h6-7H,2-5H2,1H3.
What are the key properties of 1-methyl-5-(oxan-4-yl)-1,2,4-triazole?
1-methyl-5-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 167.21 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 67746869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).