N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide

C12H12ClFN4O — CID 138051933

IUPACN-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1cn(-c2ccc(Cl)cc2F)nn1
InChIInChI=1S/C12H12ClFN4O/c1-8(19)17(2)6-10-7-18(16-15-10)12-4-3-9(13)5-11(12)14/h3-5,7H,6H2,1-2H3
InChIKeyRBKKBMPPFLTBAA-UHFFFAOYSA-N
MW282.71 g/mol
LogP2.04
Rot. Bonds3

About N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide

N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide (PubChem CID 138051933) has the molecular formula C12H12ClFN4O and a molecular weight of 282.71 g/mol. Its IUPAC name is N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide
PubChem CID138051933
Molecular FormulaC12H12ClFN4O
Molecular Weight282.71 g/mol
Exact Mass282.07
IUPAC NameN-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1cn(-c2ccc(Cl)cc2F)nn1
InChIInChI=1S/C12H12ClFN4O/c1-8(19)17(2)6-10-7-18(16-15-10)12-4-3-9(13)5-11(12)14/h3-5,7H,6H2,1-2H3
InChIKeyRBKKBMPPFLTBAA-UHFFFAOYSA-N
XLogP2.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide (CID 138051933) is N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide is CC(=O)N(C)Cc1cn(-c2ccc(Cl)cc2F)nn1.
What is the InChIKey of N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide?
The InChIKey is RBKKBMPPFLTBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O/c1-8(19)17(2)6-10-7-18(16-15-10)12-4-3-9(13)5-11(12)14/h3-5,7H,6H2,1-2H3.
What are the key properties of N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide?
N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide has a molecular weight of 282.71 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 138051933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).