5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

C25H18BrClN4OS — CID 101204531

IUPAC5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESO=C1C(Cl)C2(c3ccc(Br)cc3)CC(c3cnn(-c4ccccc4)n3)Sc3ccccc3N12
InChIInChI=1S/C25H18BrClN4OS/c26-17-12-10-16(11-13-17)25-14-22(19-15-28-31(29-19)18-6-2-1-3-7-18)33-21-9-5-4-8-20(21)30(25)24(32)23(25)27/h1-13,15,22-23H,14H2
InChIKeyOURPQBVWAIUGOC-UHFFFAOYSA-N
MW537.87 g/mol
LogP6.12
Rot. Bonds3

About 5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (PubChem CID 101204531) has the molecular formula C25H18BrClN4OS and a molecular weight of 537.87 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
PubChem CID101204531
Molecular FormulaC25H18BrClN4OS
Molecular Weight537.87 g/mol
Exact Mass536.01
IUPAC Name5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESO=C1C(Cl)C2(c3ccc(Br)cc3)CC(c3cnn(-c4ccccc4)n3)Sc3ccccc3N12
InChIInChI=1S/C25H18BrClN4OS/c26-17-12-10-16(11-13-17)25-14-22(19-15-28-31(29-19)18-6-2-1-3-7-18)33-21-9-5-4-8-20(21)30(25)24(32)23(25)27/h1-13,15,22-23H,14H2
InChIKeyOURPQBVWAIUGOC-UHFFFAOYSA-N
XLogP6.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.87
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 101204527
4-chloro-5-(4-methylphenyl)-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 101204530
4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 11058915
(4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 40736423
(4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 27548285
[4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 51349386
2-chloro-4-hydroxy-1,4-benzothiazin-3-one
CID 10059146
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-phenyltriazol-4-yl)methanone
CID 51644128
ethyl 4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51351227
4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
CID 45034659
2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide
CID 39871069
5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one
CID 10527493

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The IUPAC name of 5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (CID 101204531) is 5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.
What is the SMILES notation for 5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The canonical SMILES for 5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is O=C1C(Cl)C2(c3ccc(Br)cc3)CC(c3cnn(-c4ccccc4)n3)Sc3ccccc3N12.
What is the InChIKey of 5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The InChIKey is OURPQBVWAIUGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClN4OS/c26-17-12-10-16(11-13-17)25-14-22(19-15-28-31(29-19)18-6-2-1-3-7-18)33-21-9-5-4-8-20(21)30(25)24(32)23(25)27/h1-13,15,22-23H,14H2.
What are the key properties of 5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one has a molecular weight of 537.87 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is sourced from PubChem (CID 101204531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).