N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline

C13H18N4O — CID 62872974

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline
SMILESCOc1ccc(NCc2nnc(C)n2C)c(C)c1
InChIInChI=1S/C13H18N4O/c1-9-7-11(18-4)5-6-12(9)14-8-13-16-15-10(2)17(13)3/h5-7,14H,8H2,1-4H3
InChIKeyFUHRGTFKMGAKRG-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.05
Rot. Bonds4

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline (PubChem CID 62872974) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline
PubChem CID62872974
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline
SMILESCOc1ccc(NCc2nnc(C)n2C)c(C)c1
InChIInChI=1S/C13H18N4O/c1-9-7-11(18-4)5-6-12(9)14-8-13-16-15-10(2)17(13)3/h5-7,14H,8H2,1-4H3
InChIKeyFUHRGTFKMGAKRG-UHFFFAOYSA-N
XLogP2.05
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 62865764
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,5-diethoxyaniline
CID 43524683
2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524673
4-methoxy-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66119597
2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline
CID 43524804
4-methoxy-2-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 62872595
4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66407677
4-methoxy-2-methyl-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555748
4-methoxy-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 102880846
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline
CID 61075747
2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 63667105
4-methoxy-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527611

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline (CID 62872974) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline is COc1ccc(NCc2nnc(C)n2C)c(C)c1.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline?
The InChIKey is FUHRGTFKMGAKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9-7-11(18-4)5-6-12(9)14-8-13-16-15-10(2)17(13)3/h5-7,14H,8H2,1-4H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline has a molecular weight of 246.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline is sourced from PubChem (CID 62872974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).