3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole

C12H21F2N3 — CID 57280410

IUPAC3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole
SMILESCCCCC(F)(F)c1nc(CC(C)C)n(C)n1
InChIInChI=1S/C12H21F2N3/c1-5-6-7-12(13,14)11-15-10(8-9(2)3)17(4)16-11/h9H,5-8H2,1-4H3
InChIKeyWYWVYOPOUUMVFU-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.30
Rot. Bonds6

About 3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole

3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole (PubChem CID 57280410) has the molecular formula C12H21F2N3 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole
PubChem CID57280410
Molecular FormulaC12H21F2N3
Molecular Weight245.32 g/mol
Exact Mass245.17
IUPAC Name3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole
SMILESCCCCC(F)(F)c1nc(CC(C)C)n(C)n1
InChIInChI=1S/C12H21F2N3/c1-5-6-7-12(13,14)11-15-10(8-9(2)3)17(4)16-11/h9H,5-8H2,1-4H3
InChIKeyWYWVYOPOUUMVFU-UHFFFAOYSA-N
XLogP3.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 12117503
(3R)-1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine
CID 129622704
1-(2-Chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole
CID 10401599
3-Butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazole
CID 21869094
3-Butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 21869109
1-Butan-2-yl-5-(1,1-difluorobutyl)-1,2,4-triazole
CID 54455565
1,5-Di(propan-2-yl)-3-(trifluoromethyl)-1,2,4-triazole
CID 57973778
5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 58203888
5-Tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 59539753
5-(1,1,2,2,3,3,3-Heptafluoropropyl)-1,3-dimethyl-1,2,4-triazole
CID 59585176
[2-Hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine
CID 66759898
1-(Cyclohexylmethyl)-3-(difluoromethyl)-5-methyl-1,2,4-triazole
CID 68264932

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole (CID 57280410) is 3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole is CCCCC(F)(F)c1nc(CC(C)C)n(C)n1.
What is the InChIKey of 3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is WYWVYOPOUUMVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3/c1-5-6-7-12(13,14)11-15-10(8-9(2)3)17(4)16-11/h9H,5-8H2,1-4H3.
What are the key properties of 3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole?
3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 245.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 57280410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).