[5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine

C12H20F2N4O — CID 112592848

IUPAC[5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1C1CCC(F)(F)CC1
InChIInChI=1S/C12H20F2N4O/c1-19-7-6-18-10(8-15)16-17-11(18)9-2-4-12(13,14)5-3-9/h9H,2-8,15H2,1H3
InChIKeyWXDQAGPPBIJRMB-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.68
Rot. Bonds5

About [5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine

[5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112592848) has the molecular formula C12H20F2N4O and a molecular weight of 274.31 g/mol. Its IUPAC name is [5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112592848
Molecular FormulaC12H20F2N4O
Molecular Weight274.31 g/mol
Exact Mass274.16
IUPAC Name[5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1C1CCC(F)(F)CC1
InChIInChI=1S/C12H20F2N4O/c1-19-7-6-18-10(8-15)16-17-11(18)9-2-4-12(13,14)5-3-9/h9H,2-8,15H2,1H3
InChIKeyWXDQAGPPBIJRMB-UHFFFAOYSA-N
XLogP1.68
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine (CID 112592848) is [5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine is COCCn1c(CN)nnc1C1CCC(F)(F)CC1.
What is the InChIKey of [5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is WXDQAGPPBIJRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4O/c1-19-7-6-18-10(8-15)16-17-11(18)9-2-4-12(13,14)5-3-9/h9H,2-8,15H2,1H3.
What are the key properties of [5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine?
[5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 274.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,4-difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112592848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).