1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine

C11H12ClN5 — CID 59327623

IUPAC1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine
SMILES[C-]#[N+]C(N)(CC)Cn1nc2ccc(Cl)cc2n1
InChIInChI=1S/C11H12ClN5/c1-3-11(13,14-2)7-17-15-9-5-4-8(12)6-10(9)16-17/h4-6H,3,7,13H2,1H3
InChIKeyWTSJWWDHUIHYIE-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.07
Rot. Bonds3

About 1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine

1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine (PubChem CID 59327623) has the molecular formula C11H12ClN5 and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine.

Molecular Properties

Compound Name1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine
PubChem CID59327623
Molecular FormulaC11H12ClN5
Molecular Weight249.70 g/mol
Exact Mass249.08
IUPAC Name1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine
SMILES[C-]#[N+]C(N)(CC)Cn1nc2ccc(Cl)cc2n1
InChIInChI=1S/C11H12ClN5/c1-3-11(13,14-2)7-17-15-9-5-4-8(12)6-10(9)16-17/h4-6H,3,7,13H2,1H3
InChIKeyWTSJWWDHUIHYIE-UHFFFAOYSA-N
XLogP2.07
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine?
The IUPAC name of 1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine (CID 59327623) is 1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine.
What is the SMILES notation for 1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine?
The canonical SMILES for 1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine is [C-]#[N+]C(N)(CC)Cn1nc2ccc(Cl)cc2n1.
What is the InChIKey of 1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine?
The InChIKey is WTSJWWDHUIHYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5/c1-3-11(13,14-2)7-17-15-9-5-4-8(12)6-10(9)16-17/h4-6H,3,7,13H2,1H3.
What are the key properties of 1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine?
1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine has a molecular weight of 249.70 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorobenzotriazol-2-yl)-2-isocyanobutan-2-amine is sourced from PubChem (CID 59327623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).