1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole

C17H18ClN3 — CID 70595939

IUPAC1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole
SMILESCCCCn1nnc2c(-c3ccccc3C)c(Cl)ccc21
InChIInChI=1S/C17H18ClN3/c1-3-4-11-21-15-10-9-14(18)16(17(15)19-20-21)13-8-6-5-7-12(13)2/h5-10H,3-4,11H2,1-2H3
InChIKeyKKRPHEVZSJPXMK-UHFFFAOYSA-N
MW299.81 g/mol
LogP4.86
Rot. Bonds4

About 1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole

1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole (PubChem CID 70595939) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole.

Molecular Properties

Compound Name1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole
PubChem CID70595939
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole
SMILESCCCCn1nnc2c(-c3ccccc3C)c(Cl)ccc21
InChIInChI=1S/C17H18ClN3/c1-3-4-11-21-15-10-9-14(18)16(17(15)19-20-21)13-8-6-5-7-12(13)2/h5-10H,3-4,11H2,1-2H3
InChIKeyKKRPHEVZSJPXMK-UHFFFAOYSA-N
XLogP4.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole?
The IUPAC name of 1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole (CID 70595939) is 1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole.
What is the SMILES notation for 1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole?
The canonical SMILES for 1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole is CCCCn1nnc2c(-c3ccccc3C)c(Cl)ccc21.
What is the InChIKey of 1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole?
The InChIKey is KKRPHEVZSJPXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-3-4-11-21-15-10-9-14(18)16(17(15)19-20-21)13-8-6-5-7-12(13)2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole?
1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole has a molecular weight of 299.81 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-chloro-4-(2-methylphenyl)benzotriazole is sourced from PubChem (CID 70595939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).