N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide

C16H13N5O2 — CID 168521196

IUPACN-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide
SMILESCc1cc(NC(=O)CC#N)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C16H13N5O2/c1-10-8-13(18-15(22)6-7-17)16(23)14(9-10)21-19-11-4-2-3-5-12(11)20-21/h2-5,8-9,23H,6H2,1H3,(H,18,22)
InChIKeySBRCJUAIVQLCRS-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.29
Rot. Bonds3

About N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide

N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide (PubChem CID 168521196) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide
PubChem CID168521196
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC NameN-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide
SMILESCc1cc(NC(=O)CC#N)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C16H13N5O2/c1-10-8-13(18-15(22)6-7-17)16(23)14(9-10)21-19-11-4-2-3-5-12(11)20-21/h2-5,8-9,23H,6H2,1H3,(H,18,22)
InChIKeySBRCJUAIVQLCRS-UHFFFAOYSA-N
XLogP2.29
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide
CID 168520579
3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid
CID 168523008
2-(benzotriazol-2-yl)-4,6-dimethylphenol
CID 90698610
1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 139814839
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 168522648
N-[2-[(2-cyanoacetyl)amino]-4-methylphenyl]benzamide
CID 168521332
1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one
CID 71581988
2-(benzotriazol-2-yl)-4-methyl-6-tri(propan-2-yl)silylphenol
CID 148702623
2-cyano-N-[3-[(2-cyanoacetyl)amino]quinoxalin-2-yl]acetamide
CID 162786879
N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-hydrazinyl-N-methyl-2-oxoacetamide
CID 19021288
N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide
CID 14274283

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide?
The IUPAC name of N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide (CID 168521196) is N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide?
The canonical SMILES for N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide is Cc1cc(NC(=O)CC#N)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide?
The InChIKey is SBRCJUAIVQLCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c1-10-8-13(18-15(22)6-7-17)16(23)14(9-10)21-19-11-4-2-3-5-12(11)20-21/h2-5,8-9,23H,6H2,1H3,(H,18,22).
What are the key properties of N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide?
N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide has a molecular weight of 307.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide is sourced from PubChem (CID 168521196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).