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

C9H13F2N3 — CID 146430978

IUPAC4-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-triazole
SMILESCc1nncn1C1CCC(F)(F)CC1
InChIInChI=1S/C9H13F2N3/c1-7-13-12-6-14(7)8-2-4-9(10,11)5-3-8/h6,8H,2-5H2,1H3
InChIKeyPNGJLLOLZIUCIE-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.34
Rot. Bonds1

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

4-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-triazole (PubChem CID 146430978) has the molecular formula C9H13F2N3 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-triazole
PubChem CID146430978
Molecular FormulaC9H13F2N3
Molecular Weight201.22 g/mol
Exact Mass201.11
IUPAC Name4-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-triazole
SMILESCc1nncn1C1CCC(F)(F)CC1
InChIInChI=1S/C9H13F2N3/c1-7-13-12-6-14(7)8-2-4-9(10,11)5-3-8/h6,8H,2-5H2,1H3
InChIKeyPNGJLLOLZIUCIE-UHFFFAOYSA-N
XLogP2.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hexazole
CID 3083863
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
4-Cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole
CID 59287295
4-[3-(1,1-Difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine
CID 59741061
(1S,3R)-3-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine
CID 67490942
cis-(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine
CID 67491054
cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]cyclohexan-1-amine
CID 67491151
3,3-Difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexan-1-amine
CID 77301762
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

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-triazole?
The IUPAC name of 4-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-triazole (CID 146430978) is 4-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-triazole.
What is the SMILES notation for 4-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-triazole?
The canonical SMILES for 4-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-triazole is Cc1nncn1C1CCC(F)(F)CC1.
What is the InChIKey of 4-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-triazole?
The InChIKey is PNGJLLOLZIUCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3/c1-7-13-12-6-14(7)8-2-4-9(10,11)5-3-8/h6,8H,2-5H2,1H3.
What are the key properties of 4-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-triazole?
4-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-triazole has a molecular weight of 201.22 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexyl)-3-methyl-1,2,4-triazole is sourced from PubChem (CID 146430978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).