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

C7H13N3O — CID 166948730

IUPAC2-ethyl-5-propan-2-yl-4H-1,2,4-triazol-3-one
SMILESCCn1nc(C(C)C)[nH]c1=O
InChIInChI=1S/C7H13N3O/c1-4-10-7(11)8-6(9-10)5(2)3/h5H,4H2,1-3H3,(H,8,9,11)
InChIKeyKDZKZRFDPNZVJO-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.71
Rot. Bonds2

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

2-ethyl-5-propan-2-yl-4H-1,2,4-triazol-3-one (PubChem CID 166948730) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-ethyl-5-propan-2-yl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-ethyl-5-propan-2-yl-4H-1,2,4-triazol-3-one
PubChem CID166948730
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name2-ethyl-5-propan-2-yl-4H-1,2,4-triazol-3-one
SMILESCCn1nc(C(C)C)[nH]c1=O
InChIInChI=1S/C7H13N3O/c1-4-10-7(11)8-6(9-10)5(2)3/h5H,4H2,1-3H3,(H,8,9,11)
InChIKeyKDZKZRFDPNZVJO-UHFFFAOYSA-N
XLogP0.71
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

3-methyl-1-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 136340527
5-ethyl-2-methyl-4H-1,2,4-triazol-3-one
CID 136313162
2-Butyl-5-isopropyl-2,4-dihydro-3h-1,2,4-triazol-3-one
CID 169502324
3,6-dimethyl-1-N,4-N-bis(2-methylpropyl)-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 71487621
2-Ethyl-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one
CID 132131482
5-butyl-2-(2,2-dimethylpropyl)-4H-1,2,4-triazol-3-one
CID 135453824
2-ethyl-5-methyl-4H-1,2,4-triazol-3-one
CID 135722089
5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one
CID 135733695
2,5-di(propan-2-yl)-4H-1,2,4-triazol-3-one
CID 135973345
3-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 136057924
2-methyl-5-(2-methylpropyl)-4H-1,2,4-triazol-3-one
CID 136152900
5-butan-2-yl-2-methyl-4H-1,2,4-triazol-3-one
CID 136433626

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-propan-2-yl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-ethyl-5-propan-2-yl-4H-1,2,4-triazol-3-one (CID 166948730) is 2-ethyl-5-propan-2-yl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-ethyl-5-propan-2-yl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-ethyl-5-propan-2-yl-4H-1,2,4-triazol-3-one is CCn1nc(C(C)C)[nH]c1=O.
What is the InChIKey of 2-ethyl-5-propan-2-yl-4H-1,2,4-triazol-3-one?
The InChIKey is KDZKZRFDPNZVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-4-10-7(11)8-6(9-10)5(2)3/h5H,4H2,1-3H3,(H,8,9,11).
What are the key properties of 2-ethyl-5-propan-2-yl-4H-1,2,4-triazol-3-one?
2-ethyl-5-propan-2-yl-4H-1,2,4-triazol-3-one has a molecular weight of 155.20 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-propan-2-yl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 166948730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).