3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide

C17H17ClN4O2 — CID 141419764

IUPAC3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)CC(C)Cl)cc3n2)cc1
InChIInChI=1S/C17H17ClN4O2/c1-11(18)9-17(23)19-12-3-8-15-16(10-12)21-22(20-15)13-4-6-14(24-2)7-5-13/h3-8,10-11H,9H2,1-2H3,(H,19,23)
InChIKeyXSCQCXTXUWBOFV-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.38
Rot. Bonds5

About 3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide

3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide (PubChem CID 141419764) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide.

Molecular Properties

Compound Name3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide
PubChem CID141419764
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)CC(C)Cl)cc3n2)cc1
InChIInChI=1S/C17H17ClN4O2/c1-11(18)9-17(23)19-12-3-8-15-16(10-12)21-22(20-15)13-4-6-14(24-2)7-5-13/h3-8,10-11H,9H2,1-2H3,(H,19,23)
InChIKeyXSCQCXTXUWBOFV-UHFFFAOYSA-N
XLogP3.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide?
The IUPAC name of 3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide (CID 141419764) is 3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide.
What is the SMILES notation for 3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide?
The canonical SMILES for 3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide is COc1ccc(-n2nc3ccc(NC(=O)CC(C)Cl)cc3n2)cc1.
What is the InChIKey of 3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide?
The InChIKey is XSCQCXTXUWBOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-11(18)9-17(23)19-12-3-8-15-16(10-12)21-22(20-15)13-4-6-14(24-2)7-5-13/h3-8,10-11H,9H2,1-2H3,(H,19,23).
What are the key properties of 3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide?
3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide has a molecular weight of 344.80 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]butanamide is sourced from PubChem (CID 141419764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).