4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole

C7H11F2N3 — CID 147268249

IUPAC4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCc1nnc(C(C)C)n1C(F)F
InChIInChI=1S/C7H11F2N3/c1-4(2)6-11-10-5(3)12(6)7(8)9/h4,7H,1-3H3
InChIKeyCPXHXCYEDICMPB-UHFFFAOYSA-N
MW175.18 g/mol
LogP2.11
Rot. Bonds2

About 4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole

4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole (PubChem CID 147268249) has the molecular formula C7H11F2N3 and a molecular weight of 175.18 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole
PubChem CID147268249
Molecular FormulaC7H11F2N3
Molecular Weight175.18 g/mol
Exact Mass175.09
IUPAC Name4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCc1nnc(C(C)C)n1C(F)F
InChIInChI=1S/C7H11F2N3/c1-4(2)6-11-10-5(3)12(6)7(8)9/h4,7H,1-3H3
InChIKeyCPXHXCYEDICMPB-UHFFFAOYSA-N
XLogP2.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-3-(1-methylethyl)-4H-1,2,4-triazole
CID 18338545
1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
3,4,5-Trimethyl-4H-1,2,4-triazole
CID 573470
1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
1,3-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 18338551
3,4-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 20597165
1-(3-Fluoropropyl)-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 85946582
3,5-Dimethyl-4-(trifluoromethyl)-1,2,4-triazole
CID 20719698
4-Propan-2-yl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811635
1-[4-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethanethiol
CID 57131925
1,5-Di(propan-2-yl)-3-(trifluoromethyl)-1,2,4-triazole
CID 57973778
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole (CID 147268249) is 4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole is Cc1nnc(C(C)C)n1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
The InChIKey is CPXHXCYEDICMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N3/c1-4(2)6-11-10-5(3)12(6)7(8)9/h4,7H,1-3H3.
What are the key properties of 4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole has a molecular weight of 175.18 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 147268249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).