1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine

C6H10F2N4 — CID 178009259

IUPAC1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine
SMILESCNC(C)c1ncn(C(F)F)n1
InChIInChI=1S/C6H10F2N4/c1-4(9-2)5-10-3-12(11-5)6(7)8/h3-4,6,9H,1-2H3
InChIKeySYDKNNUFFJQTRC-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.95
Rot. Bonds3

About 1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine

1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine (PubChem CID 178009259) has the molecular formula C6H10F2N4 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine
PubChem CID178009259
Molecular FormulaC6H10F2N4
Molecular Weight176.17 g/mol
Exact Mass176.09
IUPAC Name1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine
SMILESCNC(C)c1ncn(C(F)F)n1
InChIInChI=1S/C6H10F2N4/c1-4(9-2)5-10-3-12(11-5)6(7)8/h3-4,6,9H,1-2H3
InChIKeySYDKNNUFFJQTRC-UHFFFAOYSA-N
XLogP0.95
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine?
The IUPAC name of 1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine (CID 178009259) is 1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine is CNC(C)c1ncn(C(F)F)n1.
What is the InChIKey of 1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine?
The InChIKey is SYDKNNUFFJQTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2N4/c1-4(9-2)5-10-3-12(11-5)6(7)8/h3-4,6,9H,1-2H3.
What are the key properties of 1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine?
1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine has a molecular weight of 176.17 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 178009259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).