8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one

C13H10ClN5OS — CID 141278456

IUPAC8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one
SMILESO=C1CSCC2=C1C(c1ccc(Cl)cc1)n1nnnc1N2
InChIInChI=1S/C13H10ClN5OS/c14-8-3-1-7(2-4-8)12-11-9(5-21-6-10(11)20)15-13-16-17-18-19(12)13/h1-4,12H,5-6H2,(H,15,16,18)
InChIKeyKTTVNJHWVUPHEK-UHFFFAOYSA-N
MW319.78 g/mol
LogP1.91
Rot. Bonds1

About 8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one

8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one (PubChem CID 141278456) has the molecular formula C13H10ClN5OS and a molecular weight of 319.78 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one
PubChem CID141278456
Molecular FormulaC13H10ClN5OS
Molecular Weight319.78 g/mol
Exact Mass319.03
IUPAC Name8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one
SMILESO=C1CSCC2=C1C(c1ccc(Cl)cc1)n1nnnc1N2
InChIInChI=1S/C13H10ClN5OS/c14-8-3-1-7(2-4-8)12-11-9(5-21-6-10(11)20)15-13-16-17-18-19(12)13/h1-4,12H,5-6H2,(H,15,16,18)
InChIKeyKTTVNJHWVUPHEK-UHFFFAOYSA-N
XLogP1.91
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.78
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(2-fluorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one
CID 141278457
(9S)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135913211
(6R,9R)-9-(4-chlorophenyl)-6-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135730373
9-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135600732
2-(4-chlorophenyl)-4-methylidene-5-propyl-1,5,8,10,11,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-6-one
CID 135998620
9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826463
(9R)-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135877734
9-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826912
9-(4-prop-2-enoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135646043
(6S,9S)-9-(4-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136750736
(6S,9R)-9-(4-methoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 136865600
methyl (7S)-7-(4-chlorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 1499569

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one?
The IUPAC name of 8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one (CID 141278456) is 8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one.
What is the SMILES notation for 8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one?
The canonical SMILES for 8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one is O=C1CSCC2=C1C(c1ccc(Cl)cc1)n1nnnc1N2.
What is the InChIKey of 8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one?
The InChIKey is KTTVNJHWVUPHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5OS/c14-8-3-1-7(2-4-8)12-11-9(5-21-6-10(11)20)15-13-16-17-18-19(12)13/h1-4,12H,5-6H2,(H,15,16,18).
What are the key properties of 8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one?
8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one has a molecular weight of 319.78 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-12-thia-2,4,5,6,7-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-10-one is sourced from PubChem (CID 141278456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).