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

C12H25N3O — CID 143941238

IUPACethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole
SMILESCC.CC.Cn1ncnc1C1CCOCC1
InChIInChI=1S/C8H13N3O.2C2H6/c1-11-8(9-6-10-11)7-2-4-12-5-3-7;2*1-2/h6-7H,2-5H2,1H3;2*1-2H3
InChIKeyMIBVXYQEZYWBBX-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.76
Rot. Bonds1

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

ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole (PubChem CID 143941238) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Nameethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole
PubChem CID143941238
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Nameethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole
SMILESCC.CC.Cn1ncnc1C1CCOCC1
InChIInChI=1S/C8H13N3O.2C2H6/c1-11-8(9-6-10-11)7-2-4-12-5-3-7;2*1-2/h6-7H,2-5H2,1H3;2*1-2H3
InChIKeyMIBVXYQEZYWBBX-UHFFFAOYSA-N
XLogP2.76
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.76
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
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
5-Tert-butyl-1-(oxan-4-yl)-1,2,4-triazole
CID 59129104
3-Tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole
CID 59485489
[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
1-Methyl-5-(oxan-4-yl)-1,2,4-triazole
CID 67746869
3-(oxan-4-yl)-1H-1,2,4-triazole
CID 91375415
4-Ethyl-3-(oxan-3-yl)-1,2,4-triazole
CID 115394846

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole (CID 143941238) is ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole is CC.CC.Cn1ncnc1C1CCOCC1.
What is the InChIKey of ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is MIBVXYQEZYWBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O.2C2H6/c1-11-8(9-6-10-11)7-2-4-12-5-3-7;2*1-2/h6-7H,2-5H2,1H3;2*1-2H3.
What are the key properties of ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole?
ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 227.35 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 143941238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).