1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

C13H16Cl2N4 — CID 104997834

IUPAC1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCNC(Cc1ncnn1C)c1cccc(Cl)c1Cl
InChIInChI=1S/C13H16Cl2N4/c1-3-16-11(7-12-17-8-18-19(12)2)9-5-4-6-10(14)13(9)15/h4-6,8,11,16H,3,7H2,1-2H3
InChIKeyCIBUFGPORODKCE-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.02
Rot. Bonds5

About 1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 104997834) has the molecular formula C13H16Cl2N4 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID104997834
Molecular FormulaC13H16Cl2N4
Molecular Weight299.21 g/mol
Exact Mass298.08
IUPAC Name1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCNC(Cc1ncnn1C)c1cccc(Cl)c1Cl
InChIInChI=1S/C13H16Cl2N4/c1-3-16-11(7-12-17-8-18-19(12)2)9-5-4-6-10(14)13(9)15/h4-6,8,11,16H,3,7H2,1-2H3
InChIKeyCIBUFGPORODKCE-UHFFFAOYSA-N
XLogP3.02
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dichlorophenyl)-N-ethyl-2-(1-methylimidazol-2-yl)ethanamine
CID 105011522
1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997495
1-(2,4-dibromophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 107946144
1-(1-benzothiophen-3-yl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997921
1,2-bis(2,3-dichlorophenyl)-N-ethylethanamine
CID 107311750
2-(2-chlorophenyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine
CID 63415143
1-(2,3-dichlorophenyl)-N-ethylbutan-1-amine
CID 62790364
1-(2,3-dichlorophenyl)-2-(3,4-dichlorophenyl)-N-ethylethanamine
CID 63415966
N-[1-(2-methyl-3-pyridinyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105159491
1-(2,4-dimethoxyphenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997835
1-(2,3-dichlorophenyl)-N-ethyl-3-methylbutan-1-amine
CID 63413278
N-ethyl-1-(5-ethylfuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997720

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (CID 104997834) is 1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is CCNC(Cc1ncnn1C)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is CIBUFGPORODKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4/c1-3-16-11(7-12-17-8-18-19(12)2)9-5-4-6-10(14)13(9)15/h4-6,8,11,16H,3,7H2,1-2H3.
What are the key properties of 1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 299.21 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 104997834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).