2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine

C12H14ClFN4 — CID 103040125

IUPAC2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCCNC(Cc1ccc(F)c(Cl)c1)c1ncn[nH]1
InChIInChI=1S/C12H14ClFN4/c1-2-15-11(12-16-7-17-18-12)6-8-3-4-10(14)9(13)5-8/h3-5,7,11,15H,2,6H2,1H3,(H,16,17,18)
InChIKeyXBLWCNQJEMRSPB-UHFFFAOYSA-N
MW268.72 g/mol
LogP2.49
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine

2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 103040125) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID103040125
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC Name2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCCNC(Cc1ccc(F)c(Cl)c1)c1ncn[nH]1
InChIInChI=1S/C12H14ClFN4/c1-2-15-11(12-16-7-17-18-12)6-8-3-4-10(14)9(13)5-8/h3-5,7,11,15H,2,6H2,1H3,(H,16,17,18)
InChIKeyXBLWCNQJEMRSPB-UHFFFAOYSA-N
XLogP2.49
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(3-fluoro-2-pyridinyl)ethanamine
CID 103040362
2-(3-chloro-4-fluorophenyl)-1-(2,6-difluorophenyl)-N-ethylethanamine
CID 103040265
N-ethyl-1-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 65360501
2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(furan-2-yl)ethanamine
CID 103039972
2-(4-chloro-3-fluorophenyl)-N-ethyl-1-(1H-imidazol-2-yl)ethanamine
CID 114012745
2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(6-methoxypyridazin-3-yl)ethanamine
CID 103374612
2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(4-propylthiadiazol-5-yl)ethanamine
CID 103043506
2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 103043281
2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 65360132
1-(5-bromothiophen-3-yl)-2-(3-chloro-4-fluorophenyl)-N-ethylethanamine
CID 103042985
N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 65360582
1-(2,6-dichlorophenyl)-2-(3,4-dichlorophenyl)-N-ethylethanamine
CID 63527991

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 103040125) is 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine is CCNC(Cc1ccc(F)c(Cl)c1)c1ncn[nH]1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is XBLWCNQJEMRSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-2-15-11(12-16-7-17-18-12)6-8-3-4-10(14)9(13)5-8/h3-5,7,11,15H,2,6H2,1H3,(H,16,17,18).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine?
2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 268.72 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 103040125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).