4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline

C14H14N6O2 — CID 58747536

IUPAC4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline
SMILESCOc1cc(N)cc(OC)c1/N=N/c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H14N6O2/c1-21-12-5-8(15)6-13(22-2)14(12)19-16-9-3-4-10-11(7-9)18-20-17-10/h3-7H,15H2,1-2H3,(H,17,18,20)/b19-16+
InChIKeySNOVSECRCJKBFY-KNTRCKAVSA-N
MW298.31 g/mol
LogP2.97
Rot. Bonds4

About 4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline

4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline (PubChem CID 58747536) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline.

Molecular Properties

Compound Name4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline
PubChem CID58747536
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Name4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline
SMILESCOc1cc(N)cc(OC)c1/N=N/c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H14N6O2/c1-21-12-5-8(15)6-13(22-2)14(12)19-16-9-3-4-10-11(7-9)18-20-17-10/h3-7H,15H2,1-2H3,(H,17,18,20)/b19-16+
InChIKeySNOVSECRCJKBFY-KNTRCKAVSA-N
XLogP2.97
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-4-pyridinyl)diazenyl]-3,5-dimethoxyaniline
CID 172611534
4-[(3,4-dimethylphenyl)diazenyl]-3-methoxyaniline
CID 118049560
5-amino-2-hydroxy-3-methoxybenzaldehyde
CID 155701195
4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol
CID 135441716
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
2-(6-methoxy-2H-benzotriazol-5-yl)acetic acid
CID 175360709
(1R)-1-(2H-benzotriazol-5-yl)ethanamine
CID 66637123
7-[(2,3-difluoro-6-methoxyphenyl)methoxy]-1,3-benzoxazol-5-amine
CID 166066017
3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol
CID 169486653
3-methoxy-4-(5-propyl-1,3,4-oxadiazol-2-yl)aniline
CID 113452620
[5-(4-methylphenyl)-1H-pyrazol-3-yl]-(2,4,6-trimethoxyphenyl)diazene
CID 136664334
N-acetyl-N-[4-[(4-amino-3-methoxyphenyl)diazenyl]-2,6-dimethylphenyl]acetamide
CID 88816585

Frequently Asked Questions

What is the IUPAC name of 4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline?
The IUPAC name of 4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline (CID 58747536) is 4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline.
What is the SMILES notation for 4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline?
The canonical SMILES for 4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline is COc1cc(N)cc(OC)c1/N=N/c1ccc2n[nH]nc2c1.
What is the InChIKey of 4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline?
The InChIKey is SNOVSECRCJKBFY-KNTRCKAVSA-N. The full InChI is InChI=1S/C14H14N6O2/c1-21-12-5-8(15)6-13(22-2)14(12)19-16-9-3-4-10-11(7-9)18-20-17-10/h3-7H,15H2,1-2H3,(H,17,18,20)/b19-16+.
What are the key properties of 4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline?
4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline has a molecular weight of 298.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-benzotriazol-5-yldiazenyl)-3,5-dimethoxyaniline is sourced from PubChem (CID 58747536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).