1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine

C9H8F2N4 — CID 82918182

IUPAC1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C9H8F2N4/c10-7-2-1-6(3-8(7)11)4-15-5-13-9(12)14-15/h1-3,5H,4H2,(H2,12,14)
InChIKeyLGVOUSUBPGVWQT-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.19
Rot. Bonds2

About 1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine

1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 82918182) has the molecular formula C9H8F2N4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine
PubChem CID82918182
Molecular FormulaC9H8F2N4
Molecular Weight210.19 g/mol
Exact Mass210.07
IUPAC Name1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C9H8F2N4/c10-7-2-1-6(3-8(7)11)4-15-5-13-9(12)14-15/h1-3,5H,4H2,(H2,12,14)
InChIKeyLGVOUSUBPGVWQT-UHFFFAOYSA-N
XLogP1.19
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine (CID 82918182) is 1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine is Nc1ncn(Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is LGVOUSUBPGVWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4/c10-7-2-1-6(3-8(7)11)4-15-5-13-9(12)14-15/h1-3,5H,4H2,(H2,12,14).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine?
1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 210.19 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 82918182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).