4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid

C16H18ClFN4O2 — CID 120509901

IUPAC4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cn(-c3ccc(F)c(Cl)c3)nn2)CC1
InChIInChI=1S/C16H18ClFN4O2/c17-14-7-13(5-6-15(14)18)22-9-12(20-21-22)8-19-11-3-1-10(2-4-11)16(23)24/h5-7,9-11,19H,1-4,8H2,(H,23,24)
InChIKeyUJJDTIDBGCZYRH-UHFFFAOYSA-N
MW352.80 g/mol
LogP2.79
Rot. Bonds5

About 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid

4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509901) has the molecular formula C16H18ClFN4O2 and a molecular weight of 352.80 g/mol. Its IUPAC name is 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509901
Molecular FormulaC16H18ClFN4O2
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC Name4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cn(-c3ccc(F)c(Cl)c3)nn2)CC1
InChIInChI=1S/C16H18ClFN4O2/c17-14-7-13(5-6-15(14)18)22-9-12(20-21-22)8-19-11-3-1-10(2-4-11)16(23)24/h5-7,9-11,19H,1-4,8H2,(H,23,24)
InChIKeyUJJDTIDBGCZYRH-UHFFFAOYSA-N
XLogP2.79
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid (CID 120509901) is 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2cn(-c3ccc(F)c(Cl)c3)nn2)CC1.
What is the InChIKey of 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is UJJDTIDBGCZYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O2/c17-14-7-13(5-6-15(14)18)22-9-12(20-21-22)8-19-11-3-1-10(2-4-11)16(23)24/h5-7,9-11,19H,1-4,8H2,(H,23,24).
What are the key properties of 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid?
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 352.80 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).