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

C11H12ClFN4 — CID 107887063

IUPAC1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1ncnn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12ClFN4/c1-14-5-11-15-7-16-17(11)6-8-2-3-9(12)10(13)4-8/h2-4,7,14H,5-6H2,1H3
InChIKeyMXMJIEKATAHODG-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.84
Rot. Bonds4

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

1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine (PubChem CID 107887063) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is 1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
PubChem CID107887063
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC Name1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1ncnn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12ClFN4/c1-14-5-11-15-7-16-17(11)6-8-2-3-9(12)10(13)4-8/h2-4,7,14H,5-6H2,1H3
InChIKeyMXMJIEKATAHODG-UHFFFAOYSA-N
XLogP1.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 103041255
N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 103041258
1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 105375108
N-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 102620068
N-[[1-[(4-chloro-3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]propan-2-amine
CID 107888009
2-methyl-N-[[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 107447511
1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole
CID 107887752
1-[1-[(4-chloro-3-fluorophenyl)methyl]indol-2-yl]-N-methylmethanamine
CID 107887996
1-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-N-methylmethanamine
CID 42656322
1-[5-[(4-chloro-3-fluorophenyl)methoxy]-2-pyridinyl]-N-methylmethanamine
CID 107879633
1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
CID 79891622
1-[(4-chloro-3-fluorophenyl)methyl]-5-methyltriazol-4-amine
CID 107889101

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine (CID 107887063) is 1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine is CNCc1ncnn1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine?
The InChIKey is MXMJIEKATAHODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c1-14-5-11-15-7-16-17(11)6-8-2-3-9(12)10(13)4-8/h2-4,7,14H,5-6H2,1H3.
What are the key properties of 1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine?
1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine has a molecular weight of 254.70 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 107887063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).