N-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine

C9H10F2N4O — CID 138014742

IUPACN-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine
SMILESCc1ccc(-c2nc(NCC(F)F)n[nH]2)o1
InChIInChI=1S/C9H10F2N4O/c1-5-2-3-6(16-5)8-13-9(15-14-8)12-4-7(10)11/h2-3,7H,4H2,1H3,(H2,12,13,14,15)
InChIKeyWMJKMIUGUHWVAE-UHFFFAOYSA-N
MW228.20 g/mol
LogP2.05
Rot. Bonds4

About N-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine

N-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 138014742) has the molecular formula C9H10F2N4O and a molecular weight of 228.20 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine
PubChem CID138014742
Molecular FormulaC9H10F2N4O
Molecular Weight228.20 g/mol
Exact Mass228.08
IUPAC NameN-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine
SMILESCc1ccc(-c2nc(NCC(F)F)n[nH]2)o1
InChIInChI=1S/C9H10F2N4O/c1-5-2-3-6(16-5)8-13-9(15-14-8)12-4-7(10)11/h2-3,7H,4H2,1H3,(H2,12,13,14,15)
InChIKeyWMJKMIUGUHWVAE-UHFFFAOYSA-N
XLogP2.05
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine (CID 138014742) is N-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine is Cc1ccc(-c2nc(NCC(F)F)n[nH]2)o1.
What is the InChIKey of N-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is WMJKMIUGUHWVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N4O/c1-5-2-3-6(16-5)8-13-9(15-14-8)12-4-7(10)11/h2-3,7H,4H2,1H3,(H2,12,13,14,15).
What are the key properties of N-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine?
N-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 228.20 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 138014742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).