5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one

C8H15N3O — CID 147265829

IUPAC5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCCC(C)c1nn(C)c(=O)n1C
InChIInChI=1S/C8H15N3O/c1-5-6(2)7-9-11(4)8(12)10(7)3/h6H,5H2,1-4H3
InChIKeyCPLPJLBXNHSBNZ-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.63
Rot. Bonds2

About 5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one

5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one (PubChem CID 147265829) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one
PubChem CID147265829
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCCC(C)c1nn(C)c(=O)n1C
InChIInChI=1S/C8H15N3O/c1-5-6(2)7-9-11(4)8(12)10(7)3/h6H,5H2,1-4H3
InChIKeyCPLPJLBXNHSBNZ-UHFFFAOYSA-N
XLogP0.63
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

5-(1-Fluoroethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 141913164
2,4-Dimethyl-5-propan-2-yl-1,2,4-triazol-3-one
CID 18338552
2,4-Dimethyl-5-propyl-1,2,4-triazol-3-one
CID 18737969
3-cyclopropyl-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 18737987
5-Ethyl-2,4-dimethyl-1,2,4-triazol-3-one
CID 18737990
5-Cyclopropyl-2-ethyl-4-methyl-1,2,4-triazol-3-one
CID 20731876
2,5-Diethyl-4-methyl-1,2,4-triazol-3-one
CID 20818625
CID 21129176
CID 21129176
5-Cyclopropyl-2-methyl-4-propyl-1,2,4-triazol-3-one
CID 22091023
4-(cyclopropylmethyl)-1,3-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 22973885
4-(Cyclopropylmethyl)-5-ethyl-2-methyl-1,2,4-triazol-3-one
CID 22973887
5-Tert-butyl-2,4-dimethyl-1,2,4-triazol-3-one
CID 59305273

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one (CID 147265829) is 5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one is CCC(C)c1nn(C)c(=O)n1C.
What is the InChIKey of 5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one?
The InChIKey is CPLPJLBXNHSBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-5-6(2)7-9-11(4)8(12)10(7)3/h6H,5H2,1-4H3.
What are the key properties of 5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one?
5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one has a molecular weight of 169.23 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 147265829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).