1-(4-isocyanatophenyl)benzotriazole

C13H8N4O — CID 169354613

IUPAC1-(4-isocyanatophenyl)benzotriazole
SMILESO=C=Nc1ccc(-n2nnc3ccccc32)cc1
InChIInChI=1S/C13H8N4O/c18-9-14-10-5-7-11(8-6-10)17-13-4-2-1-3-12(13)15-16-17/h1-8H
InChIKeyXUWOULPCRCOMLV-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.39
Rot. Bonds2

About 1-(4-isocyanatophenyl)benzotriazole

1-(4-isocyanatophenyl)benzotriazole (PubChem CID 169354613) has the molecular formula C13H8N4O and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-(4-isocyanatophenyl)benzotriazole.

Molecular Properties

Compound Name1-(4-isocyanatophenyl)benzotriazole
PubChem CID169354613
Molecular FormulaC13H8N4O
Molecular Weight236.23 g/mol
Exact Mass236.07
IUPAC Name1-(4-isocyanatophenyl)benzotriazole
SMILESO=C=Nc1ccc(-n2nnc3ccccc32)cc1
InChIInChI=1S/C13H8N4O/c18-9-14-10-5-7-11(8-6-10)17-13-4-2-1-3-12(13)15-16-17/h1-8H
InChIKeyXUWOULPCRCOMLV-UHFFFAOYSA-N
XLogP2.39
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.39
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

1-[4-(benzenesulfonyl)phenyl]benzotriazole
CID 23907838
1-[4-(benzotriazol-1-yl)phenyl]-N-methylmethanimine
CID 134591552
[4-(benzotriazol-1-yl)phenyl]-cyclopropylmethanone
CID 155516115
1-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole
CID 118331748
2-amino-5-(benzotriazol-1-yl)benzonitrile
CID 113324056
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
1-(6-ethyl-3-pyridinyl)benzotriazole
CID 71251424
[5-(benzotriazol-1-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]-(4-methoxyphenyl)diazene
CID 3769111
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
3-(benzotriazol-1-yl)-5-bromobenzonitrile
CID 102817617
1-(3,4,5-trimethoxyphenyl)benzotriazole
CID 175194463
N-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine
CID 166713871

Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyanatophenyl)benzotriazole?
The IUPAC name of 1-(4-isocyanatophenyl)benzotriazole (CID 169354613) is 1-(4-isocyanatophenyl)benzotriazole.
What is the SMILES notation for 1-(4-isocyanatophenyl)benzotriazole?
The canonical SMILES for 1-(4-isocyanatophenyl)benzotriazole is O=C=Nc1ccc(-n2nnc3ccccc32)cc1.
What is the InChIKey of 1-(4-isocyanatophenyl)benzotriazole?
The InChIKey is XUWOULPCRCOMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O/c18-9-14-10-5-7-11(8-6-10)17-13-4-2-1-3-12(13)15-16-17/h1-8H.
What are the key properties of 1-(4-isocyanatophenyl)benzotriazole?
1-(4-isocyanatophenyl)benzotriazole has a molecular weight of 236.23 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanatophenyl)benzotriazole is sourced from PubChem (CID 169354613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).