2-(3,3-difluoropropyl)-4-methyltriazole

C6H9F2N3 — CID 157030484

IUPAC2-(3,3-difluoropropyl)-4-methyltriazole
SMILESCc1cnn(CCC(F)F)n1
InChIInChI=1S/C6H9F2N3/c1-5-4-9-11(10-5)3-2-6(7)8/h4,6H,2-3H2,1H3
InChIKeyXZFIYKDSWBTSMK-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.24
Rot. Bonds3

About 2-(3,3-difluoropropyl)-4-methyltriazole

2-(3,3-difluoropropyl)-4-methyltriazole (PubChem CID 157030484) has the molecular formula C6H9F2N3 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-(3,3-difluoropropyl)-4-methyltriazole.

Molecular Properties

Compound Name2-(3,3-difluoropropyl)-4-methyltriazole
PubChem CID157030484
Molecular FormulaC6H9F2N3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Name2-(3,3-difluoropropyl)-4-methyltriazole
SMILESCc1cnn(CCC(F)F)n1
InChIInChI=1S/C6H9F2N3/c1-5-4-9-11(10-5)3-2-6(7)8/h4,6H,2-3H2,1H3
InChIKeyXZFIYKDSWBTSMK-UHFFFAOYSA-N
XLogP1.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Bromomethyl)-2-methyl-2H-1,2,3-triazole
CID 68964739
5-(Trifluoromethyl)triazole-3-thiol
CID 129763647
2,4-Dimethyl-2H-1,2,3-triazole
CID 13610389
1-Bromodifluoromethyltriazole
CID 129793033
(Hexafluoropropan-2-yl)-5-(trifluoromethyl)-2h-1,2,3-triazole
CID 129859725
2-Trimethylsilyl-4-trifluoromethyl-1,2,3-triazole
CID 129862111
4-(difluoromethyl)-2H-triazole
CID 53807971
4-(Difluoromethyl)-2-methyltriazole
CID 67726154
4-(Trifluoromethyl)triazole-2-carbonitrile
CID 68617117
2-Methyl-4-(trifluoromethyl)triazole
CID 89003292
4-(2-Fluoroethyl)-2-methyltriazole
CID 89319491
2-(Difluoromethyl)-4-methyltriazole
CID 90707653

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropropyl)-4-methyltriazole?
The IUPAC name of 2-(3,3-difluoropropyl)-4-methyltriazole (CID 157030484) is 2-(3,3-difluoropropyl)-4-methyltriazole.
What is the SMILES notation for 2-(3,3-difluoropropyl)-4-methyltriazole?
The canonical SMILES for 2-(3,3-difluoropropyl)-4-methyltriazole is Cc1cnn(CCC(F)F)n1.
What is the InChIKey of 2-(3,3-difluoropropyl)-4-methyltriazole?
The InChIKey is XZFIYKDSWBTSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3/c1-5-4-9-11(10-5)3-2-6(7)8/h4,6H,2-3H2,1H3.
What are the key properties of 2-(3,3-difluoropropyl)-4-methyltriazole?
2-(3,3-difluoropropyl)-4-methyltriazole has a molecular weight of 161.16 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropropyl)-4-methyltriazole is sourced from PubChem (CID 157030484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).