[4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol

C15H10Cl2N4OS — CID 21317687

IUPAC[4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol
SMILESOCc1nnc2n1-c1sc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C15H10Cl2N4OS/c16-10-4-2-1-3-8(10)14-9-5-11(17)23-15(9)21-12(6-18-14)19-20-13(21)7-22/h1-5,22H,6-7H2
InChIKeyGPHZJWFNJOTVNI-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.48
Rot. Bonds2

About [4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol

[4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol (PubChem CID 21317687) has the molecular formula C15H10Cl2N4OS and a molecular weight of 365.25 g/mol. Its IUPAC name is [4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol.

Molecular Properties

Compound Name[4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol
PubChem CID21317687
Molecular FormulaC15H10Cl2N4OS
Molecular Weight365.25 g/mol
Exact Mass364.00
IUPAC Name[4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol
SMILESOCc1nnc2n1-c1sc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C15H10Cl2N4OS/c16-10-4-2-1-3-8(10)14-9-5-11(17)23-15(9)21-12(6-18-14)19-20-13(21)7-22/h1-5,22H,6-7H2
InChIKeyGPHZJWFNJOTVNI-UHFFFAOYSA-N
XLogP3.48
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol?
The IUPAC name of [4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol (CID 21317687) is [4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol.
What is the SMILES notation for [4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol?
The canonical SMILES for [4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol is OCc1nnc2n1-c1sc(Cl)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of [4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol?
The InChIKey is GPHZJWFNJOTVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N4OS/c16-10-4-2-1-3-8(10)14-9-5-11(17)23-15(9)21-12(6-18-14)19-20-13(21)7-22/h1-5,22H,6-7H2.
What are the key properties of [4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol?
[4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol has a molecular weight of 365.25 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol is sourced from PubChem (CID 21317687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).