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

C11H12ClFN4 — CID 54884734

IUPAC1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN4/c1-7(14-5-11-15-6-16-17-11)8-2-3-10(13)9(12)4-8/h2-4,6-7,14H,5H2,1H3,(H,15,16,17)
InChIKeyULZNUNGXCVLITG-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.45
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (PubChem CID 54884734) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
PubChem CID54884734
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN4/c1-7(14-5-11-15-6-16-17-11)8-2-3-10(13)9(12)4-8/h2-4,6-7,14H,5H2,1H3,(H,15,16,17)
InChIKeyULZNUNGXCVLITG-UHFFFAOYSA-N
XLogP2.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64517608
1-(3-chloro-4-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 106282063
1-(3-chloro-4-fluorophenyl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43200190
1-(5,6,7,8-tetrahydronaphthalen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54885064
N-benzyl-1-(3-chloro-4-fluorophenyl)ethanamine
CID 43200174
1-[3-(difluoromethoxy)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 54884781
1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 113350594
1-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
CID 113438644
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81350945
N-[3-[1-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]phenyl]acetamide
CID 54884735
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707
1-(3-chloro-4-fluorophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 106394868

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (CID 54884734) is 1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is CC(NCc1ncn[nH]1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The InChIKey is ULZNUNGXCVLITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c1-7(14-5-11-15-6-16-17-11)8-2-3-10(13)9(12)4-8/h2-4,6-7,14H,5H2,1H3,(H,15,16,17).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine has a molecular weight of 254.70 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 54884734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).