N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C12H14ClFN4 — CID 112652002

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCc1cccc(F)c1Cl)c1nncn1C
InChIInChI=1S/C12H14ClFN4/c1-8(12-17-16-7-18(12)2)15-6-9-4-3-5-10(14)11(9)13/h3-5,7-8,15H,6H2,1-2H3
InChIKeyMMPXIAKFRIHFTD-UHFFFAOYSA-N
MW268.72 g/mol
LogP2.46
Rot. Bonds4

About N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 112652002) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID112652002
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCc1cccc(F)c1Cl)c1nncn1C
InChIInChI=1S/C12H14ClFN4/c1-8(12-17-16-7-18(12)2)15-6-9-4-3-5-10(14)11(9)13/h3-5,7-8,15H,6H2,1-2H3
InChIKeyMMPXIAKFRIHFTD-UHFFFAOYSA-N
XLogP2.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
CID 61390774
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43702942
1-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 62700669
(1R)-N-[(2-chloro-3-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 103954659
N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 112652052
N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112651923
1-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 43703063
N-[(2-chloro-3-fluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 112651837
N-[(4-ethylphenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43703003
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 64507036
1-chloro-N-[(2-chloro-3-fluorophenyl)methyl]propan-2-amine
CID 112654379
N-[(2-chloro-3-fluorophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 112651900

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 112652002) is N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is CC(NCc1cccc(F)c1Cl)c1nncn1C.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is MMPXIAKFRIHFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-8(12-17-16-7-18(12)2)15-6-9-4-3-5-10(14)11(9)13/h3-5,7-8,15H,6H2,1-2H3.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 268.72 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 112652002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).