1-tert-butyl-5-isocyanobenzotriazole

C11H12N4 — CID 140846004

IUPAC1-tert-butyl-5-isocyanobenzotriazole
SMILES[C-]#[N+]c1ccc2c(c1)nnn2C(C)(C)C
InChIInChI=1S/C11H12N4/c1-11(2,3)15-10-6-5-8(12-4)7-9(10)13-14-15/h5-7H,1-3H3
InChIKeyAIHDSGTVFXRGGI-UHFFFAOYSA-N
MW200.25 g/mol
LogP2.74
Rot. Bonds

About 1-tert-butyl-5-isocyanobenzotriazole

1-tert-butyl-5-isocyanobenzotriazole (PubChem CID 140846004) has the molecular formula C11H12N4 and a molecular weight of 200.25 g/mol. Its IUPAC name is 1-tert-butyl-5-isocyanobenzotriazole.

Molecular Properties

Compound Name1-tert-butyl-5-isocyanobenzotriazole
PubChem CID140846004
Molecular FormulaC11H12N4
Molecular Weight200.25 g/mol
Exact Mass200.11
IUPAC Name1-tert-butyl-5-isocyanobenzotriazole
SMILES[C-]#[N+]c1ccc2c(c1)nnn2C(C)(C)C
InChIInChI=1S/C11H12N4/c1-11(2,3)15-10-6-5-8(12-4)7-9(10)13-14-15/h5-7H,1-3H3
InChIKeyAIHDSGTVFXRGGI-UHFFFAOYSA-N
XLogP2.74
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-5-fluorobenzotriazole
CID 90305925
1-tert-butyl-5-methoxybenzotriazole
CID 134294764
5-isocyanobenzotriazole-1-carbonitrile
CID 140846048
(1-tert-butylbenzotriazol-5-yl) formate
CID 158793410
1-tert-butyl-5-isocyanobenzimidazole
CID 140846005
5-isocyano-1-prop-2-enylbenzotriazole
CID 140845942
(6-isocyanobenzotriazol-1-yl)-trimethylsilane
CID 140846041
1-benzyl-5-isocyanobenzotriazole
CID 140845977
6-isocyano-1-propan-2-ylbenzotriazole
CID 140846011
1-tert-butylbenzotriazole;3-tert-butyltriazolo[4,5-b]pyridine
CID 161246288
1-ethyl-5-isocyanobenzimidazole
CID 140845990
1-(1-methoxy-2-methylpropan-2-yl)benzotriazole-5-carboxylic acid
CID 113470525

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-isocyanobenzotriazole?
The IUPAC name of 1-tert-butyl-5-isocyanobenzotriazole (CID 140846004) is 1-tert-butyl-5-isocyanobenzotriazole.
What is the SMILES notation for 1-tert-butyl-5-isocyanobenzotriazole?
The canonical SMILES for 1-tert-butyl-5-isocyanobenzotriazole is [C-]#[N+]c1ccc2c(c1)nnn2C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-isocyanobenzotriazole?
The InChIKey is AIHDSGTVFXRGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4/c1-11(2,3)15-10-6-5-8(12-4)7-9(10)13-14-15/h5-7H,1-3H3.
What are the key properties of 1-tert-butyl-5-isocyanobenzotriazole?
1-tert-butyl-5-isocyanobenzotriazole has a molecular weight of 200.25 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-isocyanobenzotriazole is sourced from PubChem (CID 140846004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).