3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine

C19H15ClN6O2 — CID 3071206

IUPAC3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine
SMILESO=[N+]([O-])c1cc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)ccc1Cl
InChIInChI=1S/C19H15ClN6O2/c20-15-8-7-12(11-16(15)26(27)28)17-21-22-18-13-5-1-2-6-14(13)19(23-25(17)18)24-9-3-4-10-24/h1-2,5-8,11H,3-4,9-10H2
InChIKeyPQUZJMDHHOCOHZ-UHFFFAOYSA-N
MW394.82 g/mol
LogP4.11
Rot. Bonds3

About 3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine

3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 3071206) has the molecular formula C19H15ClN6O2 and a molecular weight of 394.82 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID3071206
Molecular FormulaC19H15ClN6O2
Molecular Weight394.82 g/mol
Exact Mass394.09
IUPAC Name3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine
SMILESO=[N+]([O-])c1cc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)ccc1Cl
InChIInChI=1S/C19H15ClN6O2/c20-15-8-7-12(11-16(15)26(27)28)17-21-22-18-13-5-1-2-6-14(13)19(23-25(17)18)24-9-3-4-10-24/h1-2,5-8,11H,3-4,9-10H2
InChIKeyPQUZJMDHHOCOHZ-UHFFFAOYSA-N
XLogP4.11
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine (CID 3071206) is 3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine is O=[N+]([O-])c1cc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is PQUZJMDHHOCOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O2/c20-15-8-7-12(11-16(15)26(27)28)17-21-22-18-13-5-1-2-6-14(13)19(23-25(17)18)24-9-3-4-10-24/h1-2,5-8,11H,3-4,9-10H2.
What are the key properties of 3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine?
3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 394.82 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 3071206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).