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

C7H15N3O — CID 143873030

IUPACethane;4-ethyl-3-methyl-1H-1,2,4-triazol-5-one
SMILESCC.CCn1c(C)n[nH]c1=O
InChIInChI=1S/C5H9N3O.C2H6/c1-3-8-4(2)6-7-5(8)9;1-2/h3H2,1-2H3,(H,7,9);1-2H3
InChIKeyCPZLYJRXQRAWES-UHFFFAOYSA-N
MW157.22 g/mol
LogP0.93
Rot. Bonds1

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

ethane;4-ethyl-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 143873030) has the molecular formula C7H15N3O and a molecular weight of 157.22 g/mol. Its IUPAC name is ethane;4-ethyl-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Nameethane;4-ethyl-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID143873030
Molecular FormulaC7H15N3O
Molecular Weight157.22 g/mol
Exact Mass157.12
IUPAC Nameethane;4-ethyl-3-methyl-1H-1,2,4-triazol-5-one
SMILESCC.CCn1c(C)n[nH]c1=O
InChIInChI=1S/C5H9N3O.C2H6/c1-3-8-4(2)6-7-5(8)9;1-2/h3H2,1-2H3,(H,7,9);1-2H3
InChIKeyCPZLYJRXQRAWES-UHFFFAOYSA-N
XLogP0.93
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3H-1,2,4-Triazol-3-one, 2,4-dihydro-4,5-dimethyl-
CID 143196
4,5-diethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 104346
4-Cyclopropyl-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 384779
4-ethyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 12235074
3-(aminomethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 122156630
4-ethyl-5-trifluoromethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 11084494
4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one
CID 54017787
3-(aminomethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 81908907
4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 89205969
3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 141034589
4-(1-fluoroethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 142597330
3-(fluoromethyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 154642103

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of ethane;4-ethyl-3-methyl-1H-1,2,4-triazol-5-one (CID 143873030) is ethane;4-ethyl-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for ethane;4-ethyl-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for ethane;4-ethyl-3-methyl-1H-1,2,4-triazol-5-one is CC.CCn1c(C)n[nH]c1=O.
What is the InChIKey of ethane;4-ethyl-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is CPZLYJRXQRAWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O.C2H6/c1-3-8-4(2)6-7-5(8)9;1-2/h3H2,1-2H3,(H,7,9);1-2H3.
What are the key properties of ethane;4-ethyl-3-methyl-1H-1,2,4-triazol-5-one?
ethane;4-ethyl-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 157.22 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 143873030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).