2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one

C7H10F2N4O — CID 154597453

IUPAC2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CC(CN)=C(F)F)c1=O
InChIInChI=1S/C7H10F2N4O/c1-12-4-11-13(7(12)14)3-5(2-10)6(8)9/h4H,2-3,10H2,1H3
InChIKeyQECGSZPWRNPKMD-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.31
Rot. Bonds3

About 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 154597453) has the molecular formula C7H10F2N4O and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID154597453
Molecular FormulaC7H10F2N4O
Molecular Weight204.18 g/mol
Exact Mass204.08
IUPAC Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CC(CN)=C(F)F)c1=O
InChIInChI=1S/C7H10F2N4O/c1-12-4-11-13(7(12)14)3-5(2-10)6(8)9/h4H,2-3,10H2,1H3
InChIKeyQECGSZPWRNPKMD-UHFFFAOYSA-N
XLogP-0.31
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one (CID 154597453) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(CC(CN)=C(F)F)c1=O.
What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is QECGSZPWRNPKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2N4O/c1-12-4-11-13(7(12)14)3-5(2-10)6(8)9/h4H,2-3,10H2,1H3.
What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 204.18 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 154597453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).