3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole

C8H10ClF2N3 — CID 130848569

IUPAC3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole
SMILESFC1(F)CCC(n2cnnc2Cl)CC1
InChIInChI=1S/C8H10ClF2N3/c9-7-13-12-5-14(7)6-1-3-8(10,11)4-2-6/h5-6H,1-4H2
InChIKeyMXAZOYAPYRTONL-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.68
Rot. Bonds1

About 3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole

3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole (PubChem CID 130848569) has the molecular formula C8H10ClF2N3 and a molecular weight of 221.64 g/mol. Its IUPAC name is 3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole
PubChem CID130848569
Molecular FormulaC8H10ClF2N3
Molecular Weight221.64 g/mol
Exact Mass221.05
IUPAC Name3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole
SMILESFC1(F)CCC(n2cnnc2Cl)CC1
InChIInChI=1S/C8H10ClF2N3/c9-7-13-12-5-14(7)6-1-3-8(10,11)4-2-6/h5-6H,1-4H2
InChIKeyMXAZOYAPYRTONL-UHFFFAOYSA-N
XLogP2.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
CID 156600042
4-Butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
CID 156600059
1-Cyclohexyl-1,2,4-triazole
CID 15260349
cis-(1R,5S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine
CID 67491339
3,3-Difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine
CID 77301904
(1S)-3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine
CID 118643802
1-Cyclohexyl-3-fluoro-1,2,4-triazole
CID 135192549
1-Butyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
CID 10886831
3-Chloro-4-(4,4,4-trifluorobutan-2-yl)-1,2,4-triazole
CID 105927930
3-Chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole
CID 115522347
3-Chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
CID 115522354
1-(4,4-Difluorocyclohexyl)-1,2,4-triazol-3-amine
CID 130979682

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole (CID 130848569) is 3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole is FC1(F)CCC(n2cnnc2Cl)CC1.
What is the InChIKey of 3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole?
The InChIKey is MXAZOYAPYRTONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF2N3/c9-7-13-12-5-14(7)6-1-3-8(10,11)4-2-6/h5-6H,1-4H2.
What are the key properties of 3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole?
3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole has a molecular weight of 221.64 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4,4-difluorocyclohexyl)-1,2,4-triazole is sourced from PubChem (CID 130848569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).