3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride

C14H21Cl2N5O — CID 120612519

IUPAC3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride
SMILESCCn1cnnc1CNC(=O)CCc1ccccc1N.Cl.Cl
InChIInChI=1S/C14H19N5O.2ClH/c1-2-19-10-17-18-13(19)9-16-14(20)8-7-11-5-3-4-6-12(11)15;;/h3-6,10H,2,7-9,15H2,1H3,(H,16,20);2*1H
InChIKeyDEXYODFXBOOOMH-UHFFFAOYSA-N
MW346.26 g/mol
LogP1.97
Rot. Bonds6

About 3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride

3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride (PubChem CID 120612519) has the molecular formula C14H21Cl2N5O and a molecular weight of 346.26 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride
PubChem CID120612519
Molecular FormulaC14H21Cl2N5O
Molecular Weight346.26 g/mol
Exact Mass345.11
IUPAC Name3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride
SMILESCCn1cnnc1CNC(=O)CCc1ccccc1N.Cl.Cl
InChIInChI=1S/C14H19N5O.2ClH/c1-2-19-10-17-18-13(19)9-16-14(20)8-7-11-5-3-4-6-12(11)15;;/h3-6,10H,2,7-9,15H2,1H3,(H,16,20);2*1H
InChIKeyDEXYODFXBOOOMH-UHFFFAOYSA-N
XLogP1.97
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride (CID 120612519) is 3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride is CCn1cnnc1CNC(=O)CCc1ccccc1N.Cl.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride?
The InChIKey is DEXYODFXBOOOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O.2ClH/c1-2-19-10-17-18-13(19)9-16-14(20)8-7-11-5-3-4-6-12(11)15;;/h3-6,10H,2,7-9,15H2,1H3,(H,16,20);2*1H.
What are the key properties of 3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride?
3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride has a molecular weight of 346.26 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride is sourced from PubChem (CID 120612519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).