7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine

C17H15ClF2N4O2 — CID 67301345

IUPAC7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine
SMILESCOc1cc2c(Nc3cc(F)cc(F)c3)nnnc2cc1OCCCCl
InChIInChI=1S/C17H15ClF2N4O2/c1-25-15-8-13-14(9-16(15)26-4-2-3-18)22-24-23-17(13)21-12-6-10(19)5-11(20)7-12/h5-9H,2-4H2,1H3,(H,21,22,23)
InChIKeyPMLBSPMZAIUGDX-UHFFFAOYSA-N
MW380.78 g/mol
LogP4.06
Rot. Bonds7

About 7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine

7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine (PubChem CID 67301345) has the molecular formula C17H15ClF2N4O2 and a molecular weight of 380.78 g/mol. Its IUPAC name is 7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine.

Molecular Properties

Compound Name7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine
PubChem CID67301345
Molecular FormulaC17H15ClF2N4O2
Molecular Weight380.78 g/mol
Exact Mass380.09
IUPAC Name7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine
SMILESCOc1cc2c(Nc3cc(F)cc(F)c3)nnnc2cc1OCCCCl
InChIInChI=1S/C17H15ClF2N4O2/c1-25-15-8-13-14(9-16(15)26-4-2-3-18)22-24-23-17(13)21-12-6-10(19)5-11(20)7-12/h5-9H,2-4H2,1H3,(H,21,22,23)
InChIKeyPMLBSPMZAIUGDX-UHFFFAOYSA-N
XLogP4.06
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine
CID 68628196
7-butoxy-N-(4-fluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine
CID 67300948
7-butoxy-6-methoxy-N-phenyl-1,2,3-benzotriazin-4-amine
CID 25059452
N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride
CID 67301088
N-(4-bromo-3-fluorophenyl)-7-ethoxy-6-methoxy-1,2,3-benzotriazin-4-amine
CID 67301488
6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride
CID 67300974
1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
N-(4-bromo-3-fluorophenyl)-7-(1-chloropropoxy)-6-methoxy-1,2,3-benzotriazin-4-amine
CID 67301405
N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
7-(1-chloropropoxy)-6-methoxy-N-(4-methylphenyl)-1,2,3-benzotriazin-4-amine
CID 67301092
4-chloro-7-(3-chloropropoxy)-6-methoxyquinazoline
CID 57447227

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine?
The IUPAC name of 7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine (CID 67301345) is 7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine.
What is the SMILES notation for 7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine?
The canonical SMILES for 7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine is COc1cc2c(Nc3cc(F)cc(F)c3)nnnc2cc1OCCCCl.
What is the InChIKey of 7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine?
The InChIKey is PMLBSPMZAIUGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4O2/c1-25-15-8-13-14(9-16(15)26-4-2-3-18)22-24-23-17(13)21-12-6-10(19)5-11(20)7-12/h5-9H,2-4H2,1H3,(H,21,22,23).
What are the key properties of 7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine?
7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine has a molecular weight of 380.78 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine is sourced from PubChem (CID 67301345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).