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

C11H12ClFN4 — CID 114859930

IUPAC1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1ncn(Cc2ccc(Cl)cc2F)n1
InChIInChI=1S/C11H12ClFN4/c1-14-5-11-15-7-17(16-11)6-8-2-3-9(12)4-10(8)13/h2-4,7,14H,5-6H2,1H3
InChIKeyXJECSWBCXRKZMN-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.84
Rot. Bonds4

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

1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine (PubChem CID 114859930) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
PubChem CID114859930
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC Name1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1ncn(Cc2ccc(Cl)cc2F)n1
InChIInChI=1S/C11H12ClFN4/c1-14-5-11-15-7-17(16-11)6-8-2-3-9(12)4-10(8)13/h2-4,7,14H,5-6H2,1H3
InChIKeyXJECSWBCXRKZMN-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-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 114859939
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
CID 114859941
[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 114859929
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
CID 103050378
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
CID 103050381
1-[1-[(3,5-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 105409610
1-[(4-chloro-2-fluorophenyl)methyl]-3-iodo-4-methylpyrazole
CID 114862489
N-[[1-[(2-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 112654516
N-[[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methylpropan-1-amine
CID 114859898
N-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 107888073
1-[4-(3-chlorophenyl)-2-fluorophenyl]-N-methylmethanamine
CID 61227637
N-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
CID 106870123

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine (CID 114859930) is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine is CNCc1ncn(Cc2ccc(Cl)cc2F)n1.
What is the InChIKey of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine?
The InChIKey is XJECSWBCXRKZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c1-14-5-11-15-7-17(16-11)6-8-2-3-9(12)4-10(8)13/h2-4,7,14H,5-6H2,1H3.
What are the key properties of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine?
1-[1-[(4-chloro-2-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-[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 114859930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).