1-butyl-4,5-difluorotriazole

C6H9F2N3 — CID 69383142

IUPAC1-butyl-4,5-difluorotriazole
SMILESCCCCn1nnc(F)c1F
InChIInChI=1S/C6H9F2N3/c1-2-3-4-11-6(8)5(7)9-10-11/h2-4H2,1H3
InChIKeyHGBVMOFWUNRYOL-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.36
Rot. Bonds3

About 1-butyl-4,5-difluorotriazole

1-butyl-4,5-difluorotriazole (PubChem CID 69383142) has the molecular formula C6H9F2N3 and a molecular weight of 161.16 g/mol. Its IUPAC name is 1-butyl-4,5-difluorotriazole.

Molecular Properties

Compound Name1-butyl-4,5-difluorotriazole
PubChem CID69383142
Molecular FormulaC6H9F2N3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Name1-butyl-4,5-difluorotriazole
SMILESCCCCn1nnc(F)c1F
InChIInChI=1S/C6H9F2N3/c1-2-3-4-11-6(8)5(7)9-10-11/h2-4H2,1H3
InChIKeyHGBVMOFWUNRYOL-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-1-hexyl-4-methyltriazole
CID 69387798
5-chloro-4-fluoro-1-hexyltriazole
CID 69386198
5-butyl-4-fluoro-1-propyltriazole
CID 69382528
1-butyl-4-ethyl-5-methyltriazole
CID 69384801
1-butyl-4-ethyl-5-(trifluoromethyl)triazole
CID 69383139
(1-butyl-5-propyltriazol-4-yl)methanamine
CID 82205490
1-butyl-5-methylsulfanyltriazole
CID 21395392
1-butyl-4-propan-2-yl-5-(trifluoromethyl)triazole
CID 69382054
1-butyl-5-ethyltriazole-4-carbonitrile
CID 69385908
1-butyl-5-propyltetrazole
CID 69032145
1-butyl-4-propan-2-yl-5-propyltriazole
CID 69385473
(1-butyl-5-fluoropyrazol-4-yl)methanol
CID 171315893

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4,5-difluorotriazole?
The IUPAC name of 1-butyl-4,5-difluorotriazole (CID 69383142) is 1-butyl-4,5-difluorotriazole.
What is the SMILES notation for 1-butyl-4,5-difluorotriazole?
The canonical SMILES for 1-butyl-4,5-difluorotriazole is CCCCn1nnc(F)c1F.
What is the InChIKey of 1-butyl-4,5-difluorotriazole?
The InChIKey is HGBVMOFWUNRYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3/c1-2-3-4-11-6(8)5(7)9-10-11/h2-4H2,1H3.
What are the key properties of 1-butyl-4,5-difluorotriazole?
1-butyl-4,5-difluorotriazole has a molecular weight of 161.16 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4,5-difluorotriazole is sourced from PubChem (CID 69383142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).