1-benzyl-5-isocyanobenzotriazole

C14H10N4 — CID 140845977

IUPAC1-benzyl-5-isocyanobenzotriazole
SMILES[C-]#[N+]c1ccc2c(c1)nnn2Cc1ccccc1
InChIInChI=1S/C14H10N4/c1-15-12-7-8-14-13(9-12)16-17-18(14)10-11-5-3-2-4-6-11/h2-9H,10H2
InChIKeyBWTPSIRIPSDZGY-UHFFFAOYSA-N
MW234.26 g/mol
LogP3.03
Rot. Bonds2

About 1-benzyl-5-isocyanobenzotriazole

1-benzyl-5-isocyanobenzotriazole (PubChem CID 140845977) has the molecular formula C14H10N4 and a molecular weight of 234.26 g/mol. Its IUPAC name is 1-benzyl-5-isocyanobenzotriazole.

Molecular Properties

Compound Name1-benzyl-5-isocyanobenzotriazole
PubChem CID140845977
Molecular FormulaC14H10N4
Molecular Weight234.26 g/mol
Exact Mass234.09
IUPAC Name1-benzyl-5-isocyanobenzotriazole
SMILES[C-]#[N+]c1ccc2c(c1)nnn2Cc1ccccc1
InChIInChI=1S/C14H10N4/c1-15-12-7-8-14-13(9-12)16-17-18(14)10-11-5-3-2-4-6-11/h2-9H,10H2
InChIKeyBWTPSIRIPSDZGY-UHFFFAOYSA-N
XLogP3.03
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.03
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

5-isocyano-1-prop-2-enylbenzotriazole
CID 140845942
1-benzyl-5-isocyanobenzimidazole
CID 140845939
1-tert-butyl-5-isocyanobenzotriazole
CID 140846004
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
1-benzyl-N-(5-chloro-2-pyridinyl)benzotriazole-5-carboxamide
CID 53111524
5-isocyanobenzotriazole-1-carbonitrile
CID 140846048
1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085114
5-fluoro-1-(isocyanomethyl)benzotriazole
CID 140845936
6-isocyano-1-propan-2-ylbenzotriazole
CID 140846011
1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole
CID 90392764
1-[(2-ethylphenyl)methyl]benzotriazole-5-carboxylic acid
CID 64695907
4-[(5,6-dichlorobenzotriazol-1-yl)methyl]benzoic acid
CID 94750680

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-isocyanobenzotriazole?
The IUPAC name of 1-benzyl-5-isocyanobenzotriazole (CID 140845977) is 1-benzyl-5-isocyanobenzotriazole.
What is the SMILES notation for 1-benzyl-5-isocyanobenzotriazole?
The canonical SMILES for 1-benzyl-5-isocyanobenzotriazole is [C-]#[N+]c1ccc2c(c1)nnn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-isocyanobenzotriazole?
The InChIKey is BWTPSIRIPSDZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4/c1-15-12-7-8-14-13(9-12)16-17-18(14)10-11-5-3-2-4-6-11/h2-9H,10H2.
What are the key properties of 1-benzyl-5-isocyanobenzotriazole?
1-benzyl-5-isocyanobenzotriazole has a molecular weight of 234.26 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-isocyanobenzotriazole is sourced from PubChem (CID 140845977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).