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

C16H14F2N4 — CID 99801759

IUPAC1-benzyl-N-[(2,4-difluorophenyl)methyl]triazol-4-amine
SMILESFc1ccc(CNc2cn(Cc3ccccc3)nn2)c(F)c1
InChIInChI=1S/C16H14F2N4/c17-14-7-6-13(15(18)8-14)9-19-16-11-22(21-20-16)10-12-4-2-1-3-5-12/h1-8,11,19H,9-10H2
InChIKeyGNRFYOHNICQZCO-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.22
Rot. Bonds5

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

1-benzyl-N-[(2,4-difluorophenyl)methyl]triazol-4-amine (PubChem CID 99801759) has the molecular formula C16H14F2N4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-benzyl-N-[(2,4-difluorophenyl)methyl]triazol-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[(2,4-difluorophenyl)methyl]triazol-4-amine
PubChem CID99801759
Molecular FormulaC16H14F2N4
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name1-benzyl-N-[(2,4-difluorophenyl)methyl]triazol-4-amine
SMILESFc1ccc(CNc2cn(Cc3ccccc3)nn2)c(F)c1
InChIInChI=1S/C16H14F2N4/c17-14-7-6-13(15(18)8-14)9-19-16-11-22(21-20-16)10-12-4-2-1-3-5-12/h1-8,11,19H,9-10H2
InChIKeyGNRFYOHNICQZCO-UHFFFAOYSA-N
XLogP3.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(2,4-difluorophenyl)methyl]triazol-4-amine?
The IUPAC name of 1-benzyl-N-[(2,4-difluorophenyl)methyl]triazol-4-amine (CID 99801759) is 1-benzyl-N-[(2,4-difluorophenyl)methyl]triazol-4-amine.
What is the SMILES notation for 1-benzyl-N-[(2,4-difluorophenyl)methyl]triazol-4-amine?
The canonical SMILES for 1-benzyl-N-[(2,4-difluorophenyl)methyl]triazol-4-amine is Fc1ccc(CNc2cn(Cc3ccccc3)nn2)c(F)c1.
What is the InChIKey of 1-benzyl-N-[(2,4-difluorophenyl)methyl]triazol-4-amine?
The InChIKey is GNRFYOHNICQZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4/c17-14-7-6-13(15(18)8-14)9-19-16-11-22(21-20-16)10-12-4-2-1-3-5-12/h1-8,11,19H,9-10H2.
What are the key properties of 1-benzyl-N-[(2,4-difluorophenyl)methyl]triazol-4-amine?
1-benzyl-N-[(2,4-difluorophenyl)methyl]triazol-4-amine has a molecular weight of 300.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(2,4-difluorophenyl)methyl]triazol-4-amine is sourced from PubChem (CID 99801759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).