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

C13H11ClF2N6O — CID 118870090

IUPAC1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]imidazol-2-amine
SMILESNc1nccn1Cc1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C13H11ClF2N6O/c14-10-2-1-9(5-11(10)23-12(15)16)22-7-8(19-20-22)6-21-4-3-18-13(21)17/h1-5,7,12H,6H2,(H2,17,18)
InChIKeyBRINTJVXMVTOJY-UHFFFAOYSA-N
MW340.72 g/mol
LogP2.35
Rot. Bonds5

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

1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]imidazol-2-amine (PubChem CID 118870090) has the molecular formula C13H11ClF2N6O and a molecular weight of 340.72 g/mol. Its IUPAC name is 1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]imidazol-2-amine.

Molecular Properties

Compound Name1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]imidazol-2-amine
PubChem CID118870090
Molecular FormulaC13H11ClF2N6O
Molecular Weight340.72 g/mol
Exact Mass340.07
IUPAC Name1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]imidazol-2-amine
SMILESNc1nccn1Cc1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C13H11ClF2N6O/c14-10-2-1-9(5-11(10)23-12(15)16)22-7-8(19-20-22)6-21-4-3-18-13(21)17/h1-5,7,12H,6H2,(H2,17,18)
InChIKeyBRINTJVXMVTOJY-UHFFFAOYSA-N
XLogP2.35
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.72
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]imidazol-2-amine?
The IUPAC name of 1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]imidazol-2-amine (CID 118870090) is 1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]imidazol-2-amine.
What is the SMILES notation for 1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]imidazol-2-amine?
The canonical SMILES for 1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]imidazol-2-amine is Nc1nccn1Cc1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1.
What is the InChIKey of 1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]imidazol-2-amine?
The InChIKey is BRINTJVXMVTOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N6O/c14-10-2-1-9(5-11(10)23-12(15)16)22-7-8(19-20-22)6-21-4-3-18-13(21)17/h1-5,7,12H,6H2,(H2,17,18).
What are the key properties of 1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]imidazol-2-amine?
1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]imidazol-2-amine has a molecular weight of 340.72 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methyl]imidazol-2-amine is sourced from PubChem (CID 118870090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).