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

C8H15N3O — CID 170600125

IUPAC5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCc1nn(C)c(=O)n1C(C)C
InChIInChI=1S/C8H15N3O/c1-5-7-9-10(4)8(12)11(7)6(2)3/h6H,5H2,1-4H3
InChIKeyPBLNVPZQUZPJGY-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.73
Rot. Bonds2

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

5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 170600125) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID170600125
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCc1nn(C)c(=O)n1C(C)C
InChIInChI=1S/C8H15N3O/c1-5-7-9-10(4)8(12)11(7)6(2)3/h6H,5H2,1-4H3
InChIKeyPBLNVPZQUZPJGY-UHFFFAOYSA-N
XLogP0.73
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.73
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
4-(2,2-Difluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 167053589
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
5-(Difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178108865
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

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 170600125) is 5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CCc1nn(C)c(=O)n1C(C)C.
What is the InChIKey of 5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is PBLNVPZQUZPJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-5-7-9-10(4)8(12)11(7)6(2)3/h6H,5H2,1-4H3.
What are the key properties of 5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 169.23 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 170600125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).