9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

C16H10N4O2S — CID 16742308

IUPAC9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESO=[N+]([O-])c1ccc(N2c3ccncc3Sc3ccncc32)cc1
InChIInChI=1S/C16H10N4O2S/c21-20(22)12-3-1-11(2-4-12)19-13-5-7-18-10-16(13)23-15-6-8-17-9-14(15)19/h1-10H
InChIKeyZNOGJYRPBXYJFU-UHFFFAOYSA-N
MW322.35 g/mol
LogP4.32
Rot. Bonds2

About 9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 16742308) has the molecular formula C16H10N4O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Name9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID16742308
Molecular FormulaC16H10N4O2S
Molecular Weight322.35 g/mol
Exact Mass322.05
IUPAC Name9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESO=[N+]([O-])c1ccc(N2c3ccncc3Sc3ccncc32)cc1
InChIInChI=1S/C16H10N4O2S/c21-20(22)12-3-1-11(2-4-12)19-13-5-7-18-10-16(13)23-15-6-8-17-9-14(15)19/h1-10H
InChIKeyZNOGJYRPBXYJFU-UHFFFAOYSA-N
XLogP4.32
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The IUPAC name of 9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 16742308) is 9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.
What is the SMILES notation for 9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The canonical SMILES for 9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is O=[N+]([O-])c1ccc(N2c3ccncc3Sc3ccncc32)cc1.
What is the InChIKey of 9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is ZNOGJYRPBXYJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2S/c21-20(22)12-3-1-11(2-4-12)19-13-5-7-18-10-16(13)23-15-6-8-17-9-14(15)19/h1-10H.
What are the key properties of 9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene has a molecular weight of 322.35 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-nitrophenyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 16742308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).