4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline

C16H16N4O — CID 102939598

IUPAC4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2ncn(COCc3ccccc3)n2)cc1
InChIInChI=1S/C16H16N4O/c17-15-8-6-14(7-9-15)16-18-11-20(19-16)12-21-10-13-4-2-1-3-5-13/h1-9,11H,10,12,17H2
InChIKeyYMOBZDNTIQYFCY-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.70
Rot. Bonds5

About 4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline

4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 102939598) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
PubChem CID102939598
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2ncn(COCc3ccccc3)n2)cc1
InChIInChI=1S/C16H16N4O/c17-15-8-6-14(7-9-15)16-18-11-20(19-16)12-21-10-13-4-2-1-3-5-13/h1-9,11H,10,12,17H2
InChIKeyYMOBZDNTIQYFCY-UHFFFAOYSA-N
XLogP2.70
TPSA65.96 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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(phenylmethoxymethyl)aniline
CID 11701294
4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline
CID 114014065
3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
CID 106929503
4-phenylmethoxyaniline
CID 159966727
4-(4-phenylbutoxymethyl)aniline
CID 114332885
2-(4-aminophenyl)-6-phenylmethoxyaniline
CID 68786338
phenylmethoxymethyl 2-(4-aminophenoxy)acetate
CID 102940304
4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline
CID 113384295
2-[1-(phenylmethoxymethyl)imidazol-2-yl]ethanamine
CID 102940394
4-(phenoxymethyl)aniline
CID 12712561
4-(6-methyl-2-phenylmethoxy-3-pyridinyl)aniline
CID 170129561
CID 66734377
CID 66734377

Frequently Asked Questions

What is the IUPAC name of 4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline (CID 102939598) is 4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline is Nc1ccc(-c2ncn(COCc3ccccc3)n2)cc1.
What is the InChIKey of 4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is YMOBZDNTIQYFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c17-15-8-6-14(7-9-15)16-18-11-20(19-16)12-21-10-13-4-2-1-3-5-13/h1-9,11H,10,12,17H2.
What are the key properties of 4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline?
4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 280.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 102939598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).