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

C26H21ClN4OS — CID 101204530

IUPAC4-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
SMILESCc1ccc(C23CC(c4cnn(-c5ccccc5)n4)Sc4ccccc4N2C(=O)C3Cl)cc1
InChIInChI=1S/C26H21ClN4OS/c1-17-11-13-18(14-12-17)26-15-23(20-16-28-31(29-20)19-7-3-2-4-8-19)33-22-10-6-5-9-21(22)30(26)25(32)24(26)27/h2-14,16,23-24H,15H2,1H3
InChIKeyCXCPKHFWQUIKPJ-UHFFFAOYSA-N
MW473.00 g/mol
LogP5.66
Rot. Bonds3

About 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

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 (PubChem CID 101204530) has the molecular formula C26H21ClN4OS and a molecular weight of 473.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID101204530
Molecular FormulaC26H21ClN4OS
Molecular Weight473.00 g/mol
Exact Mass472.11
IUPAC Name4-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
SMILESCc1ccc(C23CC(c4cnn(-c5ccccc5)n4)Sc4ccccc4N2C(=O)C3Cl)cc1
InChIInChI=1S/C26H21ClN4OS/c1-17-11-13-18(14-12-17)26-15-23(20-16-28-31(29-20)19-7-3-2-4-8-19)33-22-10-6-5-9-21(22)30(26)25(32)24(26)27/h2-14,16,23-24H,15H2,1H3
InChIKeyCXCPKHFWQUIKPJ-UHFFFAOYSA-N
XLogP5.66
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.00
LogP ≤ 55.66
H-Bond Donors ≤ 50
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C23CC(c4cnn(-c5ccccc5)n4)Sc4ccccc4N2C(=O)C3Cl)cc1.
What is the InChIKey of 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?
The InChIKey is CXCPKHFWQUIKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4OS/c1-17-11-13-18(14-12-17)26-15-23(20-16-28-31(29-20)19-7-3-2-4-8-19)33-22-10-6-5-9-21(22)30(26)25(32)24(26)27/h2-14,16,23-24H,15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 473.00 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101204530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).