8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one

C19H13N5OS — CID 1187050

IUPAC8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
SMILESNNc1nn2c(=O)c3c(-c4ccccc4)csc3nc2c2ccccc12
InChIInChI=1S/C19H13N5OS/c20-22-16-12-8-4-5-9-13(12)17-21-18-15(19(25)24(17)23-16)14(10-26-18)11-6-2-1-3-7-11/h1-10H,20H2,(H,22,23)
InChIKeyFBLIRCJQIUJIBX-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.41
Rot. Bonds2

About 8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one

8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one (PubChem CID 1187050) has the molecular formula C19H13N5OS and a molecular weight of 359.41 g/mol. Its IUPAC name is 8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one.

Molecular Properties

Compound Name8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
PubChem CID1187050
Molecular FormulaC19H13N5OS
Molecular Weight359.41 g/mol
Exact Mass359.08
IUPAC Name8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
SMILESNNc1nn2c(=O)c3c(-c4ccccc4)csc3nc2c2ccccc12
InChIInChI=1S/C19H13N5OS/c20-22-16-12-8-4-5-9-13(12)17-21-18-15(19(25)24(17)23-16)14(10-26-18)11-6-2-1-3-7-11/h1-10H,20H2,(H,22,23)
InChIKeyFBLIRCJQIUJIBX-UHFFFAOYSA-N
XLogP3.41
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The IUPAC name of 8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one (CID 1187050) is 8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one.
What is the SMILES notation for 8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The canonical SMILES for 8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one is NNc1nn2c(=O)c3c(-c4ccccc4)csc3nc2c2ccccc12.
What is the InChIKey of 8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
The InChIKey is FBLIRCJQIUJIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5OS/c20-22-16-12-8-4-5-9-13(12)17-21-18-15(19(25)24(17)23-16)14(10-26-18)11-6-2-1-3-7-11/h1-10H,20H2,(H,22,23).
What are the key properties of 8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one?
8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one has a molecular weight of 359.41 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydrazinyl-13-phenyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one is sourced from PubChem (CID 1187050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).