2-(4-ethylphenyl)-5-isocyanatobenzotriazole

C15H12N4O — CID 169354537

IUPAC2-(4-ethylphenyl)-5-isocyanatobenzotriazole
SMILESCCc1ccc(-n2nc3ccc(N=C=O)cc3n2)cc1
InChIInChI=1S/C15H12N4O/c1-2-11-3-6-13(7-4-11)19-17-14-8-5-12(16-10-20)9-15(14)18-19/h3-9H,2H2,1H3
InChIKeyCDMJDZYPOPLRIO-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.95
Rot. Bonds3

About 2-(4-ethylphenyl)-5-isocyanatobenzotriazole

2-(4-ethylphenyl)-5-isocyanatobenzotriazole (PubChem CID 169354537) has the molecular formula C15H12N4O and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-5-isocyanatobenzotriazole.

Molecular Properties

Compound Name2-(4-ethylphenyl)-5-isocyanatobenzotriazole
PubChem CID169354537
Molecular FormulaC15H12N4O
Molecular Weight264.29 g/mol
Exact Mass264.10
IUPAC Name2-(4-ethylphenyl)-5-isocyanatobenzotriazole
SMILESCCc1ccc(-n2nc3ccc(N=C=O)cc3n2)cc1
InChIInChI=1S/C15H12N4O/c1-2-11-3-6-13(7-4-11)19-17-14-8-5-12(16-10-20)9-15(14)18-19/h3-9H,2H2,1H3
InChIKeyCDMJDZYPOPLRIO-UHFFFAOYSA-N
XLogP2.95
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-isocyanato-2-(4-methoxyphenyl)benzotriazole
CID 169354442
2-(4-ethylphenyl)-6-methylbenzotriazol-5-amine
CID 783935
N-[2-(4-ethylphenyl)benzotriazol-5-yl]pentanamide
CID 17219836
1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene
CID 161013901
2-ethyl-5-isocyanato-1-methylbenzimidazole
CID 169353178
4-ethyl-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 17101782
2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene
CID 88760403
3-chloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]benzamide
CID 1333527
4-amino-5-[2-(4-ethylphenyl)benzotriazol-5-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329939
2-(4-isocyanatophenyl)tetrazole
CID 169355090
5-chloro-2-(2,5-diethylphenyl)benzotriazole
CID 57006014
2-(4-ethylphenyl)-5-(furan-2-yl)-6-methylbenzotriazole
CID 168527101

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-5-isocyanatobenzotriazole?
The IUPAC name of 2-(4-ethylphenyl)-5-isocyanatobenzotriazole (CID 169354537) is 2-(4-ethylphenyl)-5-isocyanatobenzotriazole.
What is the SMILES notation for 2-(4-ethylphenyl)-5-isocyanatobenzotriazole?
The canonical SMILES for 2-(4-ethylphenyl)-5-isocyanatobenzotriazole is CCc1ccc(-n2nc3ccc(N=C=O)cc3n2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-5-isocyanatobenzotriazole?
The InChIKey is CDMJDZYPOPLRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O/c1-2-11-3-6-13(7-4-11)19-17-14-8-5-12(16-10-20)9-15(14)18-19/h3-9H,2H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-5-isocyanatobenzotriazole?
2-(4-ethylphenyl)-5-isocyanatobenzotriazole has a molecular weight of 264.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-5-isocyanatobenzotriazole is sourced from PubChem (CID 169354537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).