3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide

C23H19N5OS — CID 112835297

IUPAC3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide
SMILESO=C(CCN1c2ccccc2Sc2ccccc21)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C23H19N5OS/c29-23(25-17-7-1-2-8-18(17)28-16-14-24-26-28)13-15-27-19-9-3-5-11-21(19)30-22-12-6-4-10-20(22)27/h1-12,14,16H,13,15H2,(H,25,29)
InChIKeyNFVLTVHHGZACNP-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.90
Rot. Bonds5

About 3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide

3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide (PubChem CID 112835297) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide
PubChem CID112835297
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide
SMILESO=C(CCN1c2ccccc2Sc2ccccc21)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C23H19N5OS/c29-23(25-17-7-1-2-8-18(17)28-16-14-24-26-28)13-15-27-19-9-3-5-11-21(19)30-22-12-6-4-10-20(22)27/h1-12,14,16H,13,15H2,(H,25,29)
InChIKeyNFVLTVHHGZACNP-UHFFFAOYSA-N
XLogP4.90
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide?
The IUPAC name of 3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide (CID 112835297) is 3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide?
The canonical SMILES for 3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide is O=C(CCN1c2ccccc2Sc2ccccc21)Nc1ccccc1-n1ccnn1.
What is the InChIKey of 3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide?
The InChIKey is NFVLTVHHGZACNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c29-23(25-17-7-1-2-8-18(17)28-16-14-24-26-28)13-15-27-19-9-3-5-11-21(19)30-22-12-6-4-10-20(22)27/h1-12,14,16H,13,15H2,(H,25,29).
What are the key properties of 3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide?
3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide has a molecular weight of 413.51 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 112835297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).