ethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C10H21N3O — CID 178109054

IUPACethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC.CCc1nn(C)c(=O)n1C(C)C
InChIInChI=1S/C8H15N3O.C2H6/c1-5-7-9-10(4)8(12)11(7)6(2)3;1-2/h6H,5H2,1-4H3;1-2H3
InChIKeyBYWOXHFYFHBWBS-UHFFFAOYSA-N
MW199.30 g/mol
LogP1.75
Rot. Bonds2

About ethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

ethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 178109054) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is ethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Nameethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID178109054
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Nameethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC.CCc1nn(C)c(=O)n1C(C)C
InChIInChI=1S/C8H15N3O.C2H6/c1-5-7-9-10(4)8(12)11(7)6(2)3;1-2/h6H,5H2,1-4H3;1-2H3
InChIKeyBYWOXHFYFHBWBS-UHFFFAOYSA-N
XLogP1.75
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-Diethyl-2-propyl-1,2,4-triazol-3-one
CID 154699959
4-cyclohexyl-1,3-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953658
4-Cyclohexyl-5-ethyl-2-methyl-1,2,4-triazol-3-one
CID 172450434
5-(Fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642226
4-Ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154993212
2-Tert-butyl-5-(fluoromethyl)-4-propyl-1,2,4-triazol-3-one
CID 164708138
2-(2,2-Difluoroethyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773895
4,5-Di(propan-2-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 176773930
4-Butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 178109489
5-(2,2-Difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178164675
4-Butan-2-yl-5-(2,2-difluoroethyl)-2-methyl-1,2,4-triazol-3-one
CID 178812654
2-Tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one
CID 91660395

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of ethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 178109054) is ethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for ethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for ethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC.CCc1nn(C)c(=O)n1C(C)C.
What is the InChIKey of ethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is BYWOXHFYFHBWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O.C2H6/c1-5-7-9-10(4)8(12)11(7)6(2)3;1-2/h6H,5H2,1-4H3;1-2H3.
What are the key properties of ethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
ethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 199.30 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 178109054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).