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

C14H26N6O2 — CID 157435733

IUPAC4,5-dimethyl-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)C)c(=O)n1C.Cc1nn(C(C)C)c(=O)n1C
InChIInChI=1S/2C7H13N3O/c2*1-5(2)10-7(11)9(4)6(3)8-10/h2*5H,1-4H3
InChIKeyBRBNXDQHPSZJCE-UHFFFAOYSA-N
MW310.40 g/mol
LogP0.94
Rot. Bonds2

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

4,5-dimethyl-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 157435733) has the molecular formula C14H26N6O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4,5-dimethyl-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-propan-2-yl-1,2,4-triazol-3-one
PubChem CID157435733
Molecular FormulaC14H26N6O2
Molecular Weight310.40 g/mol
Exact Mass310.21
IUPAC Name4,5-dimethyl-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)C)c(=O)n1C.Cc1nn(C(C)C)c(=O)n1C
InChIInChI=1S/2C7H13N3O/c2*1-5(2)10-7(11)9(4)6(3)8-10/h2*5H,1-4H3
InChIKeyBRBNXDQHPSZJCE-UHFFFAOYSA-N
XLogP0.94
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-Dimethyl-5-oxo-1-propan-2-yl-1,2,4-triazol-1-ium-1-carboxamide
CID 21612156
4,5-Dimethyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 58081900
4-Ethyl-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 59305272
1-N,1-N,4-N,4-N-tetraethyl-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 71487625
3,6-dimethyl-1-N,1-N,4-N,4-N-tetra(propan-2-yl)-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 71487646
4-Cyclopropyl-2-ethyl-5-methyl-1,2,4-triazol-3-one;2-ethyl-4-methyl-1,2,4-triazol-3-one
CID 91432217
5-Methyl-2,4-di(propan-2-yl)-1,2,4-triazol-3-one
CID 153166811
Ethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one;methane;propane
CID 159880111
2,4-Dimethyl-5-[[methyl(propan-2-yl)amino]methyl]-1,2,4-triazol-3-one
CID 170127918
4-Methyl-2,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 174254869
5-Ethyl-4-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 178109076
Ethane;2-ethyl-4,5-dimethyl-1,2,4-triazol-3-one
CID 178109107

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4,5-dimethyl-2-propan-2-yl-1,2,4-triazol-3-one (CID 157435733) is 4,5-dimethyl-2-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4,5-dimethyl-2-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4,5-dimethyl-2-propan-2-yl-1,2,4-triazol-3-one is Cc1nn(C(C)C)c(=O)n1C.Cc1nn(C(C)C)c(=O)n1C.
What is the InChIKey of 4,5-dimethyl-2-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is BRBNXDQHPSZJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13N3O/c2*1-5(2)10-7(11)9(4)6(3)8-10/h2*5H,1-4H3.
What are the key properties of 4,5-dimethyl-2-propan-2-yl-1,2,4-triazol-3-one?
4,5-dimethyl-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 310.40 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 157435733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).