1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid

C14H17ClN4O2 — CID 62978490

IUPAC1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid
SMILESCC(c1ccc(Cl)cc1)N(C)CCn1cc(C(=O)O)nn1
InChIInChI=1S/C14H17ClN4O2/c1-10(11-3-5-12(15)6-4-11)18(2)7-8-19-9-13(14(20)21)16-17-19/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)
InChIKeyQDJIFIALOVJLEC-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.32
Rot. Bonds6

About 1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid

1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 62978490) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid
PubChem CID62978490
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid
SMILESCC(c1ccc(Cl)cc1)N(C)CCn1cc(C(=O)O)nn1
InChIInChI=1S/C14H17ClN4O2/c1-10(11-3-5-12(15)6-4-11)18(2)7-8-19-9-13(14(20)21)16-17-19/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)
InChIKeyQDJIFIALOVJLEC-UHFFFAOYSA-N
XLogP2.32
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid (CID 62978490) is 1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid is CC(c1ccc(Cl)cc1)N(C)CCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is QDJIFIALOVJLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-10(11-3-5-12(15)6-4-11)18(2)7-8-19-9-13(14(20)21)16-17-19/h3-6,9-10H,7-8H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 308.77 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62978490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).