3-chloro-4-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole

C9H12ClF2N3 — CID 130816294

IUPAC3-chloro-4-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole
SMILESCc1nnc(Cl)n1C1CCC(F)(F)CC1
InChIInChI=1S/C9H12ClF2N3/c1-6-13-14-8(10)15(6)7-2-4-9(11,12)5-3-7/h7H,2-5H2,1H3
InChIKeyFQYAMEOWGSDOST-UHFFFAOYSA-N
MW235.66 g/mol
LogP2.99
Rot. Bonds1

About 3-chloro-4-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole

3-chloro-4-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole (PubChem CID 130816294) has the molecular formula C9H12ClF2N3 and a molecular weight of 235.66 g/mol. Its IUPAC name is 3-chloro-4-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole
PubChem CID130816294
Molecular FormulaC9H12ClF2N3
Molecular Weight235.66 g/mol
Exact Mass235.07
IUPAC Name3-chloro-4-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole
SMILESCc1nnc(Cl)n1C1CCC(F)(F)CC1
InChIInChI=1S/C9H12ClF2N3/c1-6-13-14-8(10)15(6)7-2-4-9(11,12)5-3-7/h7H,2-5H2,1H3
InChIKeyFQYAMEOWGSDOST-UHFFFAOYSA-N
XLogP2.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.66
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole (CID 130816294) is 3-chloro-4-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole is Cc1nnc(Cl)n1C1CCC(F)(F)CC1.
What is the InChIKey of 3-chloro-4-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole?
The InChIKey is FQYAMEOWGSDOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF2N3/c1-6-13-14-8(10)15(6)7-2-4-9(11,12)5-3-7/h7H,2-5H2,1H3.
What are the key properties of 3-chloro-4-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole?
3-chloro-4-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole has a molecular weight of 235.66 g/mol, XLogP of 2.99, 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)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 130816294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).