1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole

C14H12ClF2N5O — CID 118870103

IUPAC1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole
SMILESCc1nccn1Cc1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C14H12ClF2N5O/c1-9-18-4-5-21(9)7-10-8-22(20-19-10)11-2-3-12(15)13(6-11)23-14(16)17/h2-6,8,14H,7H2,1H3
InChIKeyNTXPVEQQFPXEPU-UHFFFAOYSA-N
MW339.73 g/mol
LogP3.08
Rot. Bonds5

About 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole

1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole (PubChem CID 118870103) has the molecular formula C14H12ClF2N5O and a molecular weight of 339.73 g/mol. Its IUPAC name is 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole.

Molecular Properties

Compound Name1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole
PubChem CID118870103
Molecular FormulaC14H12ClF2N5O
Molecular Weight339.73 g/mol
Exact Mass339.07
IUPAC Name1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole
SMILESCc1nccn1Cc1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C14H12ClF2N5O/c1-9-18-4-5-21(9)7-10-8-22(20-19-10)11-2-3-12(15)13(6-11)23-14(16)17/h2-6,8,14H,7H2,1H3
InChIKeyNTXPVEQQFPXEPU-UHFFFAOYSA-N
XLogP3.08
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole?
The IUPAC name of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole (CID 118870103) is 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole.
What is the SMILES notation for 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole?
The canonical SMILES for 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole is Cc1nccn1Cc1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1.
What is the InChIKey of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole?
The InChIKey is NTXPVEQQFPXEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N5O/c1-9-18-4-5-21(9)7-10-8-22(20-19-10)11-2-3-12(15)13(6-11)23-14(16)17/h2-6,8,14H,7H2,1H3.
What are the key properties of 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole?
1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole has a molecular weight of 339.73 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(difluoromethoxy)phenyl]-4-[(2-methylimidazol-1-yl)methyl]triazole is sourced from PubChem (CID 118870103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).