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

C9H13F2N3 — CID 130487581

IUPAC1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazole
SMILESFC1(F)CCCC(Cn2cncn2)C1
InChIInChI=1S/C9H13F2N3/c10-9(11)3-1-2-8(4-9)5-14-7-12-6-13-14/h6-8H,1-5H2
InChIKeyIRUNIHMTPAEQMH-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.10
Rot. Bonds2

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

1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazole (PubChem CID 130487581) has the molecular formula C9H13F2N3 and a molecular weight of 201.22 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazole
PubChem CID130487581
Molecular FormulaC9H13F2N3
Molecular Weight201.22 g/mol
Exact Mass201.11
IUPAC Name1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazole
SMILESFC1(F)CCCC(Cn2cncn2)C1
InChIInChI=1S/C9H13F2N3/c10-9(11)3-1-2-8(4-9)5-14-7-12-6-13-14/h6-8H,1-5H2
InChIKeyIRUNIHMTPAEQMH-UHFFFAOYSA-N
XLogP2.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazole (CID 130487581) is 1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazole is FC1(F)CCCC(Cn2cncn2)C1.
What is the InChIKey of 1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazole?
The InChIKey is IRUNIHMTPAEQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3/c10-9(11)3-1-2-8(4-9)5-14-7-12-6-13-14/h6-8H,1-5H2.
What are the key properties of 1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazole?
1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazole has a molecular weight of 201.22 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclohexyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 130487581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).