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

C13H11ClF2N6 — CID 118870116

IUPAC1-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine
SMILESNc1nccn1Cc1cn(-c2ccc(Cl)c(C(F)F)c2)nn1
InChIInChI=1S/C13H11ClF2N6/c14-11-2-1-9(5-10(11)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)
InChIKeyZCROGTMUHYRBRR-UHFFFAOYSA-N
MW324.72 g/mol
LogP2.69
Rot. Bonds4

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

1-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine (PubChem CID 118870116) has the molecular formula C13H11ClF2N6 and a molecular weight of 324.72 g/mol. Its IUPAC name is 1-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine.

Molecular Properties

Compound Name1-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine
PubChem CID118870116
Molecular FormulaC13H11ClF2N6
Molecular Weight324.72 g/mol
Exact Mass324.07
IUPAC Name1-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine
SMILESNc1nccn1Cc1cn(-c2ccc(Cl)c(C(F)F)c2)nn1
InChIInChI=1S/C13H11ClF2N6/c14-11-2-1-9(5-10(11)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)
InChIKeyZCROGTMUHYRBRR-UHFFFAOYSA-N
XLogP2.69
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 52.69
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-(difluoromethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine?
The IUPAC name of 1-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine (CID 118870116) is 1-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine.
What is the SMILES notation for 1-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine?
The canonical SMILES for 1-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine is Nc1nccn1Cc1cn(-c2ccc(Cl)c(C(F)F)c2)nn1.
What is the InChIKey of 1-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine?
The InChIKey is ZCROGTMUHYRBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N6/c14-11-2-1-9(5-10(11)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-(difluoromethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine?
1-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine has a molecular weight of 324.72 g/mol, XLogP of 2.69, 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-(difluoromethyl)phenyl]triazol-4-yl]methyl]imidazol-2-amine is sourced from PubChem (CID 118870116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).