5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole

C9H13F2N3 — CID 61338324

IUPAC5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)c1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C9H13F2N3/c10-7(11)9-12-8(13-14-9)6-4-2-1-3-5-6/h6-7H,1-5H2,(H,12,13,14)
InChIKeyGDLHNGJOBQYMSV-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.79
Rot. Bonds2

About 5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole

5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole (PubChem CID 61338324) has the molecular formula C9H13F2N3 and a molecular weight of 201.22 g/mol. Its IUPAC name is 5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole
PubChem CID61338324
Molecular FormulaC9H13F2N3
Molecular Weight201.22 g/mol
Exact Mass201.11
IUPAC Name5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)c1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C9H13F2N3/c10-7(11)9-12-8(13-14-9)6-4-2-1-3-5-6/h6-7H,1-5H2,(H,12,13,14)
InChIKeyGDLHNGJOBQYMSV-UHFFFAOYSA-N
XLogP2.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole (CID 61338324) is 5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole is FC(F)c1n[nH]c(C2CCCCC2)n1.
What is the InChIKey of 5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole?
The InChIKey is GDLHNGJOBQYMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3/c10-7(11)9-12-8(13-14-9)6-4-2-1-3-5-6/h6-7H,1-5H2,(H,12,13,14).
What are the key properties of 5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole?
5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole has a molecular weight of 201.22 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-(difluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 61338324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).