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

C12H15FN4O — CID 114839638

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NCc2nnc(C)n2C)ccc1F
InChIInChI=1S/C12H15FN4O/c1-8-15-16-12(17(8)2)7-14-9-4-5-10(13)11(6-9)18-3/h4-6,14H,7H2,1-3H3
InChIKeyBCKHATJJQSAOMG-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.88
Rot. Bonds4

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

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline (PubChem CID 114839638) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
PubChem CID114839638
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NCc2nnc(C)n2C)ccc1F
InChIInChI=1S/C12H15FN4O/c1-8-15-16-12(17(8)2)7-14-9-4-5-10(13)11(6-9)18-3/h4-6,14H,7H2,1-3H3
InChIKeyBCKHATJJQSAOMG-UHFFFAOYSA-N
XLogP1.88
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43524753
3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524731
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline
CID 43524681
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-iodoaniline
CID 43524796
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline
CID 54965119
4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
CID 114839278
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107789410
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 43524715
4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 105022434
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline
CID 43524797
4-fluoro-3-methoxy-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 114838475
4-fluoro-3-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline
CID 114839484

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline (CID 114839638) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline is COc1cc(NCc2nnc(C)n2C)ccc1F.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline?
The InChIKey is BCKHATJJQSAOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-8-15-16-12(17(8)2)7-14-9-4-5-10(13)11(6-9)18-3/h4-6,14H,7H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline has a molecular weight of 250.28 g/mol, XLogP of 1.88, 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-fluoro-3-methoxyaniline is sourced from PubChem (CID 114839638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).