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

C8H13N3O — CID 165375305

IUPAC3-methyl-1-(oxan-4-yl)-1,2,4-triazole
SMILESCc1ncn(C2CCOCC2)n1
InChIInChI=1S/C8H13N3O/c1-7-9-6-11(10-7)8-2-4-12-5-3-8/h6,8H,2-5H2,1H3
InChIKeyBILMPHGEUBRNIU-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.94
Rot. Bonds1

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

3-methyl-1-(oxan-4-yl)-1,2,4-triazole (PubChem CID 165375305) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-methyl-1-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-1-(oxan-4-yl)-1,2,4-triazole
PubChem CID165375305
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-methyl-1-(oxan-4-yl)-1,2,4-triazole
SMILESCc1ncn(C2CCOCC2)n1
InChIInChI=1S/C8H13N3O/c1-7-9-6-11(10-7)8-2-4-12-5-3-8/h6,8H,2-5H2,1H3
InChIKeyBILMPHGEUBRNIU-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-Butoxyethyl)-3-methyl-1,2,4-triazole
CID 20744888
3-Methyl-1-(1-propoxyethyl)-1,2,4-triazole
CID 20744901
3-Methyl-1-(oxan-2-yl)-1,2,4-triazole
CID 20744903
5-Tert-butyl-1-(oxan-4-yl)-1,2,4-triazole
CID 59129104
1-(Oxan-4-yl)-1,2,4-triazole
CID 63937538
5-(Oxan-4-yl)-1-propan-2-yl-1,2,4-triazole
CID 67734820
1-Methyl-5-(oxan-4-yl)-1,2,4-triazole
CID 67746869
4-[2-(5-Methyl-1,2,4-triazol-1-yl)ethyl]-3-propylmorpholine
CID 141027534
3-Ethyl-4-[3-(5-methyl-1,2,4-triazol-1-yl)propyl]morpholine
CID 141028773
Ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole
CID 143941238
3-(2-Methoxyethyl)-1-methyl-1,2,4-triazole
CID 143987893
4-(Oxan-4-yl)-3-propan-2-yl-1,2,4-triazole
CID 146430980

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 3-methyl-1-(oxan-4-yl)-1,2,4-triazole (CID 165375305) is 3-methyl-1-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-1-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-1-(oxan-4-yl)-1,2,4-triazole is Cc1ncn(C2CCOCC2)n1.
What is the InChIKey of 3-methyl-1-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is BILMPHGEUBRNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-7-9-6-11(10-7)8-2-4-12-5-3-8/h6,8H,2-5H2,1H3.
What are the key properties of 3-methyl-1-(oxan-4-yl)-1,2,4-triazole?
3-methyl-1-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 167.21 g/mol, XLogP of 0.94, 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-4-yl)-1,2,4-triazole is sourced from PubChem (CID 165375305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).