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

C8H17N3O — CID 144898037

IUPACethane;4-methyl-2-propyl-1,2,4-triazol-3-one
SMILESCC.CCCn1ncn(C)c1=O
InChIInChI=1S/C6H11N3O.C2H6/c1-3-4-9-6(10)8(2)5-7-9;1-2/h5H,3-4H2,1-2H3;1-2H3
InChIKeyRKVNOIQKDFCPJB-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.02
Rot. Bonds2

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

ethane;4-methyl-2-propyl-1,2,4-triazol-3-one (PubChem CID 144898037) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is ethane;4-methyl-2-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Nameethane;4-methyl-2-propyl-1,2,4-triazol-3-one
PubChem CID144898037
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Nameethane;4-methyl-2-propyl-1,2,4-triazol-3-one
SMILESCC.CCCn1ncn(C)c1=O
InChIInChI=1S/C6H11N3O.C2H6/c1-3-4-9-6(10)8(2)5-7-9;1-2/h5H,3-4H2,1-2H3;1-2H3
InChIKeyRKVNOIQKDFCPJB-UHFFFAOYSA-N
XLogP1.02
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-2-propyl-1,2,4-triazol-3-one?
The IUPAC name of ethane;4-methyl-2-propyl-1,2,4-triazol-3-one (CID 144898037) is ethane;4-methyl-2-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for ethane;4-methyl-2-propyl-1,2,4-triazol-3-one?
The canonical SMILES for ethane;4-methyl-2-propyl-1,2,4-triazol-3-one is CC.CCCn1ncn(C)c1=O.
What is the InChIKey of ethane;4-methyl-2-propyl-1,2,4-triazol-3-one?
The InChIKey is RKVNOIQKDFCPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O.C2H6/c1-3-4-9-6(10)8(2)5-7-9;1-2/h5H,3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;4-methyl-2-propyl-1,2,4-triazol-3-one?
ethane;4-methyl-2-propyl-1,2,4-triazol-3-one has a molecular weight of 171.24 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-2-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 144898037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).