3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole

C8H11F2N3 — CID 130964967

IUPAC3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole
SMILESCCn1cnnc1C1CC(F)(F)C1
InChIInChI=1S/C8H11F2N3/c1-2-13-5-11-12-7(13)6-3-8(9,10)4-6/h5-6H,2-4H2,1H3
InChIKeySDPDNAMPFRRUFY-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.81
Rot. Bonds2

About 3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole

3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole (PubChem CID 130964967) has the molecular formula C8H11F2N3 and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole
PubChem CID130964967
Molecular FormulaC8H11F2N3
Molecular Weight187.19 g/mol
Exact Mass187.09
IUPAC Name3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole
SMILESCCn1cnnc1C1CC(F)(F)C1
InChIInChI=1S/C8H11F2N3/c1-2-13-5-11-12-7(13)6-3-8(9,10)4-6/h5-6H,2-4H2,1H3
InChIKeySDPDNAMPFRRUFY-UHFFFAOYSA-N
XLogP1.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(3,3,3-trifluoro-2-methylpropyl)piperidine
CID 77085462
2-[(1S)-2,2-difluorocyclopropyl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
CID 129611269
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
3-(1,1-Difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole
CID 57280410
5-Propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 58203888
3-Cyclopropyl-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 71010953
4-(1,1,2,2,2-Pentafluoroethyl)-3-propan-2-yl-1,2,4-triazole
CID 87815280
4-Propan-2-yl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115393820
4-Ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115394671
3-(Difluoromethyl)-4-propyl-1,2,4-triazole
CID 115395069
3-(Difluoromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395635

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole (CID 130964967) is 3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole is CCn1cnnc1C1CC(F)(F)C1.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole?
The InChIKey is SDPDNAMPFRRUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3/c1-2-13-5-11-12-7(13)6-3-8(9,10)4-6/h5-6H,2-4H2,1H3.
What are the key properties of 3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole?
3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole has a molecular weight of 187.19 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 130964967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).