5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine

C11H16F2N4O — CID 167820036

IUPAC5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine
SMILESFC1(F)CC(c2nc(NCC3CCCO3)n[nH]2)C1
InChIInChI=1S/C11H16F2N4O/c12-11(13)4-7(5-11)9-15-10(17-16-9)14-6-8-2-1-3-18-8/h7-8H,1-6H2,(H2,14,15,16,17)
InChIKeyWKNRRGQMMONFSV-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.91
Rot. Bonds4

About 5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine

5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine (PubChem CID 167820036) has the molecular formula C11H16F2N4O and a molecular weight of 258.27 g/mol. Its IUPAC name is 5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine
PubChem CID167820036
Molecular FormulaC11H16F2N4O
Molecular Weight258.27 g/mol
Exact Mass258.13
IUPAC Name5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine
SMILESFC1(F)CC(c2nc(NCC3CCCO3)n[nH]2)C1
InChIInChI=1S/C11H16F2N4O/c12-11(13)4-7(5-11)9-15-10(17-16-9)14-6-8-2-1-3-18-8/h7-8H,1-6H2,(H2,14,15,16,17)
InChIKeyWKNRRGQMMONFSV-UHFFFAOYSA-N
XLogP1.91
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine (CID 167820036) is 5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine is FC1(F)CC(c2nc(NCC3CCCO3)n[nH]2)C1.
What is the InChIKey of 5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is WKNRRGQMMONFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O/c12-11(13)4-7(5-11)9-15-10(17-16-9)14-6-8-2-1-3-18-8/h7-8H,1-6H2,(H2,14,15,16,17).
What are the key properties of 5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine?
5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 258.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluorocyclobutyl)-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 167820036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).