1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine

C14H13ClF2N6 — CID 138718719

IUPAC1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine
SMILESCC(F)(F)c1cc(-n2cc(Cn3ccnc3N)nn2)ccc1Cl
InChIInChI=1S/C14H13ClF2N6/c1-14(16,17)11-6-10(2-3-12(11)15)23-8-9(20-21-23)7-22-5-4-19-13(22)18/h2-6,8H,7H2,1H3,(H2,18,19)
InChIKeyGAPPKFOAUJZOIJ-UHFFFAOYSA-N
MW338.75 g/mol
LogP2.86
Rot. Bonds4

About 1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine

1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine (PubChem CID 138718719) has the molecular formula C14H13ClF2N6 and a molecular weight of 338.75 g/mol. Its IUPAC name is 1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine.

Molecular Properties

Compound Name1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine
PubChem CID138718719
Molecular FormulaC14H13ClF2N6
Molecular Weight338.75 g/mol
Exact Mass338.09
IUPAC Name1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine
SMILESCC(F)(F)c1cc(-n2cc(Cn3ccnc3N)nn2)ccc1Cl
InChIInChI=1S/C14H13ClF2N6/c1-14(16,17)11-6-10(2-3-12(11)15)23-8-9(20-21-23)7-22-5-4-19-13(22)18/h2-6,8H,7H2,1H3,(H2,18,19)
InChIKeyGAPPKFOAUJZOIJ-UHFFFAOYSA-N
XLogP2.86
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine?
The IUPAC name of 1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine (CID 138718719) is 1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine.
What is the SMILES notation for 1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine?
The canonical SMILES for 1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine is CC(F)(F)c1cc(-n2cc(Cn3ccnc3N)nn2)ccc1Cl.
What is the InChIKey of 1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine?
The InChIKey is GAPPKFOAUJZOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N6/c1-14(16,17)11-6-10(2-3-12(11)15)23-8-9(20-21-23)7-22-5-4-19-13(22)18/h2-6,8H,7H2,1H3,(H2,18,19).
What are the key properties of 1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine?
1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine has a molecular weight of 338.75 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine is sourced from PubChem (CID 138718719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).