5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one

C9H17N3O — CID 153166811

IUPAC5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCc1nn(C(C)C)c(=O)n1C(C)C
InChIInChI=1S/C9H17N3O/c1-6(2)11-8(5)10-12(7(3)4)9(11)13/h6-7H,1-5H3
InChIKeyWDKUQDLCGCWYGO-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.52
Rot. Bonds2

About 5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one

5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one (PubChem CID 153166811) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one
PubChem CID153166811
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCc1nn(C(C)C)c(=O)n1C(C)C
InChIInChI=1S/C9H17N3O/c1-6(2)11-8(5)10-12(7(3)4)9(11)13/h6-7H,1-5H3
InChIKeyWDKUQDLCGCWYGO-UHFFFAOYSA-N
XLogP1.52
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-Diethyl-2-propyl-1,2,4-triazol-3-one
CID 154699959
4-cyclohexyl-1,3-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953658
5-(Fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642226
4-Ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154993212
2-Tert-butyl-4-ethyl-5-(fluoromethyl)-1,2,4-triazol-3-one
CID 164708132
2-Tert-butyl-5-(fluoromethyl)-4-propyl-1,2,4-triazol-3-one
CID 164708138
4-(2,2-Difluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 167053589
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
5-(Difluoromethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178108865
4-Butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 178109489
1,4-Diethyl-3-methyl-1,2,4-triazol-5-one
CID 129795994

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one (CID 153166811) is 5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one is Cc1nn(C(C)C)c(=O)n1C(C)C.
What is the InChIKey of 5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is WDKUQDLCGCWYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-6(2)11-8(5)10-12(7(3)4)9(11)13/h6-7H,1-5H3.
What are the key properties of 5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one?
5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 183.25 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 153166811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).