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

C12H15FN4 — CID 43524753

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
SMILESCc1ccc(NCc2nnc(C)n2C)cc1F
InChIInChI=1S/C12H15FN4/c1-8-4-5-10(6-11(8)13)14-7-12-16-15-9(2)17(12)3/h4-6,14H,7H2,1-3H3
InChIKeyCXMLFGAUQMOTOW-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.18
Rot. Bonds3

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

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline (PubChem CID 43524753) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
PubChem CID43524753
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
SMILESCc1ccc(NCc2nnc(C)n2C)cc1F
InChIInChI=1S/C12H15FN4/c1-8-4-5-10(6-11(8)13)14-7-12-16-15-9(2)17(12)3/h4-6,14H,7H2,1-3H3
InChIKeyCXMLFGAUQMOTOW-UHFFFAOYSA-N
XLogP2.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114839638
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]-2,3-dihydro-1H-inden-5-amine
CID 43524715
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107789410
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]-3-iodoaniline
CID 43524797
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylaniline
CID 43524706
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline
CID 61075747
4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline
CID 43524691
3-fluoro-4-methyl-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62957177
N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide
CID 43524723

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline (CID 43524753) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline is Cc1ccc(NCc2nnc(C)n2C)cc1F.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline?
The InChIKey is CXMLFGAUQMOTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-8-4-5-10(6-11(8)13)14-7-12-16-15-9(2)17(12)3/h4-6,14H,7H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline has a molecular weight of 234.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline is sourced from PubChem (CID 43524753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).