5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid

C12H12Cl2N4O2 — CID 142618744

IUPAC5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid
SMILESCCN(Cc1n[nH]nc1C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N4O2/c1-2-18(7-3-4-8(13)9(14)5-7)6-10-11(12(19)20)16-17-15-10/h3-5H,2,6H2,1H3,(H,19,20)(H,15,16,17)
InChIKeyKVRPLNGIHNEPKJ-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.84
Rot. Bonds5

About 5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid

5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid (PubChem CID 142618744) has the molecular formula C12H12Cl2N4O2 and a molecular weight of 315.16 g/mol. Its IUPAC name is 5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid
PubChem CID142618744
Molecular FormulaC12H12Cl2N4O2
Molecular Weight315.16 g/mol
Exact Mass314.03
IUPAC Name5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid
SMILESCCN(Cc1n[nH]nc1C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N4O2/c1-2-18(7-3-4-8(13)9(14)5-7)6-10-11(12(19)20)16-17-15-10/h3-5H,2,6H2,1H3,(H,19,20)(H,15,16,17)
InChIKeyKVRPLNGIHNEPKJ-UHFFFAOYSA-N
XLogP2.84
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid (CID 142618744) is 5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid is CCN(Cc1n[nH]nc1C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid?
The InChIKey is KVRPLNGIHNEPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O2/c1-2-18(7-3-4-8(13)9(14)5-7)6-10-11(12(19)20)16-17-15-10/h3-5H,2,6H2,1H3,(H,19,20)(H,15,16,17).
What are the key properties of 5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid?
5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid has a molecular weight of 315.16 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichloro-N-ethylanilino)methyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 142618744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).