2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C8H13F2N3O — CID 167416150

IUPAC2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1C(F)F
InChIInChI=1S/C8H13F2N3O/c1-5-11-13(8(2,3)4)7(14)12(5)6(9)10/h6H,1-4H3
InChIKeyPCXRBENIYSFWPO-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.50
Rot. Bonds1

About 2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 167416150) has the molecular formula C8H13F2N3O and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID167416150
Molecular FormulaC8H13F2N3O
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)(C)C)c(=O)n1C(F)F
InChIInChI=1S/C8H13F2N3O/c1-5-11-13(8(2,3)4)7(14)12(5)6(9)10/h6H,1-4H3
InChIKeyPCXRBENIYSFWPO-UHFFFAOYSA-N
XLogP1.50
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20731851
2-Methyl-4-(propan-2-ylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798646
5-(Difluoromethyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 22091024
2,5-Dimethyl-4-(difluoromethyl)-3H-1,2,4-triazole-3-one
CID 22950811
5-Tert-butyl-4-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 59305269
3,4-dimethyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 121388318
4-Methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 132131481
2,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazol-3-one;ethane
CID 142034991
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
4-(Difluoromethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 172145503

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 167416150) is 2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(C(C)(C)C)c(=O)n1C(F)F.
What is the InChIKey of 2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is PCXRBENIYSFWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3O/c1-5-11-13(8(2,3)4)7(14)12(5)6(9)10/h6H,1-4H3.
What are the key properties of 2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 205.21 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 167416150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).