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

C8H13N3O — CID 20744903

IUPAC3-methyl-1-(oxan-2-yl)-1,2,4-triazole
SMILESCc1ncn(C2CCCCO2)n1
InChIInChI=1S/C8H13N3O/c1-7-9-6-11(10-7)8-4-2-3-5-12-8/h6,8H,2-5H2,1H3
InChIKeyRJJCVBNPNPMPKK-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.29
Rot. Bonds1

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

3-methyl-1-(oxan-2-yl)-1,2,4-triazole (PubChem CID 20744903) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-methyl-1-(oxan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-1-(oxan-2-yl)-1,2,4-triazole
PubChem CID20744903
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-methyl-1-(oxan-2-yl)-1,2,4-triazole
SMILESCc1ncn(C2CCCCO2)n1
InChIInChI=1S/C8H13N3O/c1-7-9-6-11(10-7)8-4-2-3-5-12-8/h6,8H,2-5H2,1H3
InChIKeyRJJCVBNPNPMPKK-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Oxan-2-yl)-1,2,4-triazole
CID 13568504
3,5-Bis(chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole
CID 15717547
3-(Dichloromethyl)-1-(oxan-2-yl)-1,2,4-triazole
CID 18347922
1-(1-Butoxyethyl)-3-methyl-1,2,4-triazole
CID 20744888
3-Methyl-1-(1-propoxyethyl)-1,2,4-triazole
CID 20744901
1-(Oxan-2-yl)-1,2,4-triazole-3-carbothioamide
CID 21498941
1-(Oxan-2-yl)-1,2,4-triazole-3-carbonitrile
CID 21498944
3-(Chloromethyl)-1-(oxan-2-yl)-1,2,4-triazole
CID 53900453
1-Methyl-5-(oxan-4-yl)-1,2,4-triazole
CID 67746869
1-[1-(Oxan-2-yl)-1,2,4-triazol-3-yl]ethanone
CID 68181920
4-Ethyl-3-(oxan-3-yl)-1,2,4-triazole
CID 115394846
1-Methyl-5-(oxan-4-ylmethyl)-1,2,4-triazole
CID 141181282

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-methyl-1-(oxan-2-yl)-1,2,4-triazole (CID 20744903) is 3-methyl-1-(oxan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-1-(oxan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-1-(oxan-2-yl)-1,2,4-triazole is Cc1ncn(C2CCCCO2)n1.
What is the InChIKey of 3-methyl-1-(oxan-2-yl)-1,2,4-triazole?
The InChIKey is RJJCVBNPNPMPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-7-9-6-11(10-7)8-4-2-3-5-12-8/h6,8H,2-5H2,1H3.
What are the key properties of 3-methyl-1-(oxan-2-yl)-1,2,4-triazole?
3-methyl-1-(oxan-2-yl)-1,2,4-triazole has a molecular weight of 167.21 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 20744903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).