1-butyl-4-chloro-5-methoxybenzotriazole

C11H14ClN3O — CID 123906487

IUPAC1-butyl-4-chloro-5-methoxybenzotriazole
SMILESCCCCn1nnc2c(Cl)c(OC)ccc21
InChIInChI=1S/C11H14ClN3O/c1-3-4-7-15-8-5-6-9(16-2)10(12)11(8)13-14-15/h5-6H,3-4,7H2,1-2H3
InChIKeyKCRIPAGXFFBFSG-UHFFFAOYSA-N
MW239.71 g/mol
LogP2.89
Rot. Bonds4

About 1-butyl-4-chloro-5-methoxybenzotriazole

1-butyl-4-chloro-5-methoxybenzotriazole (PubChem CID 123906487) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 1-butyl-4-chloro-5-methoxybenzotriazole.

Molecular Properties

Compound Name1-butyl-4-chloro-5-methoxybenzotriazole
PubChem CID123906487
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name1-butyl-4-chloro-5-methoxybenzotriazole
SMILESCCCCn1nnc2c(Cl)c(OC)ccc21
InChIInChI=1S/C11H14ClN3O/c1-3-4-7-15-8-5-6-9(16-2)10(12)11(8)13-14-15/h5-6H,3-4,7H2,1-2H3
InChIKeyKCRIPAGXFFBFSG-UHFFFAOYSA-N
XLogP2.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-chloro-5-methoxybenzotriazole?
The IUPAC name of 1-butyl-4-chloro-5-methoxybenzotriazole (CID 123906487) is 1-butyl-4-chloro-5-methoxybenzotriazole.
What is the SMILES notation for 1-butyl-4-chloro-5-methoxybenzotriazole?
The canonical SMILES for 1-butyl-4-chloro-5-methoxybenzotriazole is CCCCn1nnc2c(Cl)c(OC)ccc21.
What is the InChIKey of 1-butyl-4-chloro-5-methoxybenzotriazole?
The InChIKey is KCRIPAGXFFBFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-3-4-7-15-8-5-6-9(16-2)10(12)11(8)13-14-15/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 1-butyl-4-chloro-5-methoxybenzotriazole?
1-butyl-4-chloro-5-methoxybenzotriazole has a molecular weight of 239.71 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-chloro-5-methoxybenzotriazole is sourced from PubChem (CID 123906487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).