2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine

C16H17FN4O — CID 163367301

IUPAC2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine
SMILESCOCCCNc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C16H17FN4O/c1-22-10-2-9-18-13-5-8-15-16(11-13)20-21(19-15)14-6-3-12(17)4-7-14/h3-8,11,18H,2,9-10H2,1H3
InChIKeyUEXLFADUJGJMJB-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.01
Rot. Bonds6

About 2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine

2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine (PubChem CID 163367301) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine
PubChem CID163367301
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine
SMILESCOCCCNc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C16H17FN4O/c1-22-10-2-9-18-13-5-8-15-16(11-13)20-21(19-15)14-6-3-12(17)4-7-14/h3-8,11,18H,2,9-10H2,1H3
InChIKeyUEXLFADUJGJMJB-UHFFFAOYSA-N
XLogP3.01
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-{4-[(Methylethyl)amino]phenyl}-2-hydrobenzotriazol-1-ol
CID 727193
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide
CID 737745
2-[4-(diethylamino)phenyl]-2H-1,2,3-benzotriazol-5-amine
CID 14349221
3-methyl-N-(2-phenylbenzotriazol-5-yl)butanamide
CID 1121188
N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide
CID 1141321
2-methyl-N-(2-phenyl-2H-1,2,3-benzotriazol-5-yl)propanamide
CID 2880864
ethyl N-(2-methylbenzotriazol-5-yl)carbamate
CID 6482211
2,2,2-Trifluoro-N-(2-phenyl-2H-1,2,3-benzotriazol-5-yl)acetamide
CID 627833
N-(2-cyclopentyl-2H-1,2,3-benzotriazol-5-yl)acetamide
CID 14638288
2,2-dimethyl-N-(2-phenyl-2H-1,2,3-benzotriazol-5-yl)propanamide
CID 2996615
N-[2-(4-fluorophenyl)-2H-1,2,3-benzotriazol-5-yl]-2,2-dimethylpropanamide
CID 17027240
N-[2-(4-fluorophenyl)benzotriazol-5-yl]acetamide
CID 763814

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine (CID 163367301) is 2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine is COCCCNc1ccc2nn(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine?
The InChIKey is UEXLFADUJGJMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O/c1-22-10-2-9-18-13-5-8-15-16(11-13)20-21(19-15)14-6-3-12(17)4-7-14/h3-8,11,18H,2,9-10H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine?
2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine has a molecular weight of 300.34 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-(3-methoxypropyl)benzotriazol-5-amine is sourced from PubChem (CID 163367301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).