5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole

C8H12F3N3 — CID 166500737

IUPAC5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole
SMILESCC(C)c1cnnn1CCC(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-6(2)7-5-12-13-14(7)4-3-8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyMTCWRGWEVBQVDU-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.35
Rot. Bonds3

About 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole

5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole (PubChem CID 166500737) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole.

Molecular Properties

Compound Name5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole
PubChem CID166500737
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole
SMILESCC(C)c1cnnn1CCC(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-6(2)7-5-12-13-14(7)4-3-8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyMTCWRGWEVBQVDU-UHFFFAOYSA-N
XLogP2.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Ethyl-1-(2-fluoroethyl)triazole
CID 58251782
5-Butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole
CID 134909817
1,4-Diethyltriazole
CID 19779068
1,4-Di(propan-2-yl)triazole
CID 21054920
4-Ethyl-1-methyltriazole
CID 59050128
5-[(E)-but-2-enyl]-1-(1,1-difluoroethyl)triazole
CID 57967221
1-(2-Fluoroethyl)-4-propan-2-yltriazole
CID 58384186
1-(3-Fluoropropyl)-4-propan-2-yltriazole
CID 58384188
1-(4-Fluorobutyl)-4-propan-2-yltriazole
CID 58384189
1-(Fluoromethyl)-4-propan-2-yltriazole
CID 58384190
4-(2-Fluoroethyl)-1-propan-2-yltriazole
CID 58384191
5-Tert-butyl-1-(2,2,2-trifluoroethyl)triazole
CID 58403048

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole?
The IUPAC name of 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole (CID 166500737) is 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole.
What is the SMILES notation for 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole?
The canonical SMILES for 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole is CC(C)c1cnnn1CCC(F)(F)F.
What is the InChIKey of 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole?
The InChIKey is MTCWRGWEVBQVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-6(2)7-5-12-13-14(7)4-3-8(9,10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole?
5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole has a molecular weight of 207.20 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-(3,3,3-trifluoropropyl)triazole is sourced from PubChem (CID 166500737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).