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

C13H18N4O — CID 54965119

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline
SMILESCOCc1cccc(NCc2nnc(C)n2C)c1
InChIInChI=1S/C13H18N4O/c1-10-15-16-13(17(10)2)8-14-12-6-4-5-11(7-12)9-18-3/h4-7,14H,8-9H2,1-3H3
InChIKeyVJCVTIUQWJOPQJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.88
Rot. Bonds5

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

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline (PubChem CID 54965119) 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]-3-(methoxymethyl)aniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline
PubChem CID54965119
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline
SMILESCOCc1cccc(NCc2nnc(C)n2C)c1
InChIInChI=1S/C13H18N4O/c1-10-15-16-13(17(10)2)8-14-12-6-4-5-11(7-12)9-18-3/h4-7,14H,8-9H2,1-3H3
InChIKeyVJCVTIUQWJOPQJ-UHFFFAOYSA-N
XLogP1.88
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide
CID 43524723
N-benzyl-3-(methoxymethyl)aniline
CID 43672166
3-(methoxymethyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43672041
3-(methoxymethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 113252285
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43524753
1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-phenylmethoxymethanamine
CID 64974387
N-[(3-bromophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672072
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(methoxymethyl)aniline
CID 112549349
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

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline (CID 54965119) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline is COCc1cccc(NCc2nnc(C)n2C)c1.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline?
The InChIKey is VJCVTIUQWJOPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-10-15-16-13(17(10)2)8-14-12-6-4-5-11(7-12)9-18-3/h4-7,14H,8-9H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline has a molecular weight of 246.31 g/mol, XLogP of 1.88, 5 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]-3-(methoxymethyl)aniline is sourced from PubChem (CID 54965119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).