N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

C11H12ClFN4 — CID 106282271

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCC(NCc1ccc(F)cc1Cl)c1ncn[nH]1
InChIInChI=1S/C11H12ClFN4/c1-7(11-15-6-16-17-11)14-5-8-2-3-9(13)4-10(8)12/h2-4,6-7,14H,5H2,1H3,(H,15,16,17)
InChIKeyPICBEFMTFGEAEQ-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.45
Rot. Bonds4

About N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 106282271) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID106282271
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCC(NCc1ccc(F)cc1Cl)c1ncn[nH]1
InChIInChI=1S/C11H12ClFN4/c1-7(11-15-6-16-17-11)14-5-8-2-3-9(13)4-10(8)12/h2-4,6-7,14H,5H2,1H3,(H,15,16,17)
InChIKeyPICBEFMTFGEAEQ-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-[(2-chloro-4-fluorophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43396923
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81377900
N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103793293
N-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide
CID 167967030
2-fluoro-6-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 106282032
N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 114167935
N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886572
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 28586559
4-bromo-2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 114167887
3-[1-[(2-chloro-4-fluorophenyl)methylamino]ethyl]phenol
CID 103792956
1-(1H-1,2,4-triazol-5-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 106281612
N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 105395051

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 106282271) is N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is CC(NCc1ccc(F)cc1Cl)c1ncn[nH]1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is PICBEFMTFGEAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c1-7(11-15-6-16-17-11)14-5-8-2-3-9(13)4-10(8)12/h2-4,6-7,14H,5H2,1H3,(H,15,16,17).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)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 N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 106282271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).