5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole

C7H12F3N3 — CID 177328248

IUPAC5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole
SMILESCC1=C(C(F)(F)F)N(C(C)C)NN1
InChIInChI=1S/C7H12F3N3/c1-4(2)13-6(7(8,9)10)5(3)11-12-13/h4,11-12H,1-3H3
InChIKeyPVPFBRINFIUWPK-UHFFFAOYSA-N
MW195.19 g/mol
LogP1.51
Rot. Bonds1

About 5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole

5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole (PubChem CID 177328248) has the molecular formula C7H12F3N3 and a molecular weight of 195.19 g/mol. Its IUPAC name is 5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole.

Molecular Properties

Compound Name5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole
PubChem CID177328248
Molecular FormulaC7H12F3N3
Molecular Weight195.19 g/mol
Exact Mass195.10
IUPAC Name5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole
SMILESCC1=C(C(F)(F)F)N(C(C)C)NN1
InChIInChI=1S/C7H12F3N3/c1-4(2)13-6(7(8,9)10)5(3)11-12-13/h4,11-12H,1-3H3
InChIKeyPVPFBRINFIUWPK-UHFFFAOYSA-N
XLogP1.51
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-Dimethyl-5-(trifluoromethyl)-1,2-dihydrotriazole
CID 169994560
(Z)-3-[amino(propan-2-yl)amino]-4,4,4-trifluorobut-2-en-2-amine
CID 177327781
(Z)-3-[amino(propan-2-yl)amino]-1,1-difluorobut-2-en-2-amine
CID 177328079
4-(Difluoromethyl)-3,5-dimethyl-1,2-dihydrotriazole
CID 168248573
4,5-Dimethyl-3-propan-2-yl-1,2-dihydrotriazole
CID 139494114
4-(Difluoromethyl)-3,5-dimethyl-1,2-dihydrotriazole;ethane
CID 168248572

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole?
The IUPAC name of 5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole (CID 177328248) is 5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole.
What is the SMILES notation for 5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole?
The canonical SMILES for 5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole is CC1=C(C(F)(F)F)N(C(C)C)NN1.
What is the InChIKey of 5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole?
The InChIKey is PVPFBRINFIUWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3/c1-4(2)13-6(7(8,9)10)5(3)11-12-13/h4,11-12H,1-3H3.
What are the key properties of 5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole?
5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole has a molecular weight of 195.19 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-propan-2-yl-4-(trifluoromethyl)-1,2-dihydrotriazole is sourced from PubChem (CID 177328248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).