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

C11H23N3O — CID 168922474

IUPACethane;2-methyl-5-propan-2-yl-4-propyl-1,2,4-triazol-3-one
SMILESCC.CCCn1c(C(C)C)nn(C)c1=O
InChIInChI=1S/C9H17N3O.C2H6/c1-5-6-12-8(7(2)3)10-11(4)9(12)13;1-2/h7H,5-6H2,1-4H3;1-2H3
InChIKeyNNRJFCCLCCGTFE-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.14
Rot. Bonds3

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

ethane;2-methyl-5-propan-2-yl-4-propyl-1,2,4-triazol-3-one (PubChem CID 168922474) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is ethane;2-methyl-5-propan-2-yl-4-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Nameethane;2-methyl-5-propan-2-yl-4-propyl-1,2,4-triazol-3-one
PubChem CID168922474
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Nameethane;2-methyl-5-propan-2-yl-4-propyl-1,2,4-triazol-3-one
SMILESCC.CCCn1c(C(C)C)nn(C)c1=O
InChIInChI=1S/C9H17N3O.C2H6/c1-5-6-12-8(7(2)3)10-11(4)9(12)13;1-2/h7H,5-6H2,1-4H3;1-2H3
InChIKeyNNRJFCCLCCGTFE-UHFFFAOYSA-N
XLogP2.14
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;2-methyl-5-propan-2-yl-4-propyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-Diethyl-2-propyl-1,2,4-triazol-3-one
CID 154699959
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
2-Tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one
CID 91660395
4-(cyclopropylmethyl)-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953631
3-(fluoromethyl)-1-methyl-4-(2-methylpropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953642
4-Butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one
CID 164994312
2,4-Dimethyl-5-propan-2-yl-1,2,4-triazol-3-one
CID 18338552
3,4-dicyclopropyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 18737973
4-Cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one
CID 18737977
4-Ethyl-2,5-dimethyl-1,2,4-triazol-3-one
CID 18737982

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-propan-2-yl-4-propyl-1,2,4-triazol-3-one?
The IUPAC name of ethane;2-methyl-5-propan-2-yl-4-propyl-1,2,4-triazol-3-one (CID 168922474) is ethane;2-methyl-5-propan-2-yl-4-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for ethane;2-methyl-5-propan-2-yl-4-propyl-1,2,4-triazol-3-one?
The canonical SMILES for ethane;2-methyl-5-propan-2-yl-4-propyl-1,2,4-triazol-3-one is CC.CCCn1c(C(C)C)nn(C)c1=O.
What is the InChIKey of ethane;2-methyl-5-propan-2-yl-4-propyl-1,2,4-triazol-3-one?
The InChIKey is NNRJFCCLCCGTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O.C2H6/c1-5-6-12-8(7(2)3)10-11(4)9(12)13;1-2/h7H,5-6H2,1-4H3;1-2H3.
What are the key properties of ethane;2-methyl-5-propan-2-yl-4-propyl-1,2,4-triazol-3-one?
ethane;2-methyl-5-propan-2-yl-4-propyl-1,2,4-triazol-3-one has a molecular weight of 213.32 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-propan-2-yl-4-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 168922474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).