N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline

C16H16N4O — CID 43691927

IUPACN-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESCOc1cccc(CNc2cccc(-n3cnnc3)c2)c1
InChIInChI=1S/C16H16N4O/c1-21-16-7-2-4-13(8-16)10-17-14-5-3-6-15(9-14)20-11-18-19-12-20/h2-9,11-12,17H,10H2,1H3
InChIKeyPEAWYLBKKZDRMO-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.89
Rot. Bonds5

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

N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 43691927) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
PubChem CID43691927
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC NameN-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESCOc1cccc(CNc2cccc(-n3cnnc3)c2)c1
InChIInChI=1S/C16H16N4O/c1-21-16-7-2-4-13(8-16)10-17-14-5-3-6-15(9-14)20-11-18-19-12-20/h2-9,11-12,17H,10H2,1H3
InChIKeyPEAWYLBKKZDRMO-UHFFFAOYSA-N
XLogP2.89
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-3-pyrazol-1-ylaniline
CID 43739922
4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol
CID 43691958
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 75385107
3-methoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54797531
N-[(1-ethylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 103818746
N-[(2-ethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62391060
N-[(3-methoxyphenyl)methyl]-4-methylaniline
CID 23255337
N-[(4-methoxyphenyl)methyl]-3-(tetrazol-1-yl)aniline
CID 43683929
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 75432419
N-pentyl-3-(1,2,4-triazol-4-yl)aniline
CID 43691893
N-[(3-methoxyphenyl)methyl]-3-methylsulfonylaniline
CID 60699405
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline (CID 43691927) is N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline is COc1cccc(CNc2cccc(-n3cnnc3)c2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is PEAWYLBKKZDRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-21-16-7-2-4-13(8-16)10-17-14-5-3-6-15(9-14)20-11-18-19-12-20/h2-9,11-12,17H,10H2,1H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 280.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 43691927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).