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

C8H17N3O — CID 178108920

IUPACethane;4-methyl-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC.CC(C)n1ncn(C)c1=O
InChIInChI=1S/C6H11N3O.C2H6/c1-5(2)9-6(10)8(3)4-7-9;1-2/h4-5H,1-3H3;1-2H3
InChIKeyFBECUPQWQOVYJU-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.19
Rot. Bonds1

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

ethane;4-methyl-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 178108920) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is ethane;4-methyl-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Nameethane;4-methyl-2-propan-2-yl-1,2,4-triazol-3-one
PubChem CID178108920
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Nameethane;4-methyl-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC.CC(C)n1ncn(C)c1=O
InChIInChI=1S/C6H11N3O.C2H6/c1-5(2)9-6(10)8(3)4-7-9;1-2/h4-5H,1-3H3;1-2H3
InChIKeyFBECUPQWQOVYJU-UHFFFAOYSA-N
XLogP1.19
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.19
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-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of ethane;4-methyl-2-propan-2-yl-1,2,4-triazol-3-one (CID 178108920) is ethane;4-methyl-2-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for ethane;4-methyl-2-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for ethane;4-methyl-2-propan-2-yl-1,2,4-triazol-3-one is CC.CC(C)n1ncn(C)c1=O.
What is the InChIKey of ethane;4-methyl-2-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is FBECUPQWQOVYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O.C2H6/c1-5(2)9-6(10)8(3)4-7-9;1-2/h4-5H,1-3H3;1-2H3.
What are the key properties of ethane;4-methyl-2-propan-2-yl-1,2,4-triazol-3-one?
ethane;4-methyl-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 171.24 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 178108920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).