4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one

C10H19N3O — CID 174254884

IUPAC4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCCn1c(C(C)C)nn(C(C)C)c1=O
InChIInChI=1S/C10H19N3O/c1-6-12-9(7(2)3)11-13(8(4)5)10(12)14/h7-8H,6H2,1-5H3
InChIKeyRKXVGMFJQASAEI-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.77
Rot. Bonds3

About 4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one

4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one (PubChem CID 174254884) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one
PubChem CID174254884
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCCn1c(C(C)C)nn(C(C)C)c1=O
InChIInChI=1S/C10H19N3O/c1-6-12-9(7(2)3)11-13(8(4)5)10(12)14/h7-8H,6H2,1-5H3
InChIKeyRKXVGMFJQASAEI-UHFFFAOYSA-N
XLogP1.77
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.77
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
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-4-ethyl-5-(fluoromethyl)-1,2,4-triazol-3-one
CID 164708132
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
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
3-(fluoromethyl)-1-methyl-4-(2-methylpropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953642
4-(2-Fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 127000247

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one (CID 174254884) is 4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one is CCn1c(C(C)C)nn(C(C)C)c1=O.
What is the InChIKey of 4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is RKXVGMFJQASAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-6-12-9(7(2)3)11-13(8(4)5)10(12)14/h7-8H,6H2,1-5H3.
What are the key properties of 4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one?
4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 197.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 174254884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).