2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

C25H23N5OS2 — CID 1164570

IUPAC2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1ccc(NCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)cc1
InChIInChI=1S/C25H23N5OS2/c1-17-11-13-18(14-12-17)26-15-23-27-28-25(29(23)2)32-16-24(31)30-19-7-3-5-9-21(19)33-22-10-6-4-8-20(22)30/h3-14,26H,15-16H2,1-2H3
InChIKeyIAGIHNTXOBVFDK-UHFFFAOYSA-N
MW473.63 g/mol
LogP5.66
Rot. Bonds6

About 2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 1164570) has the molecular formula C25H23N5OS2 and a molecular weight of 473.63 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID1164570
Molecular FormulaC25H23N5OS2
Molecular Weight473.63 g/mol
Exact Mass473.13
IUPAC Name2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1ccc(NCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)cc1
InChIInChI=1S/C25H23N5OS2/c1-17-11-13-18(14-12-17)26-15-23-27-28-25(29(23)2)32-16-24(31)30-19-7-3-5-9-21(19)33-22-10-6-4-8-20(22)30/h3-14,26H,15-16H2,1-2H3
InChIKeyIAGIHNTXOBVFDK-UHFFFAOYSA-N
XLogP5.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.63
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 1164570) is 2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is Cc1ccc(NCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)cc1.
What is the InChIKey of 2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is IAGIHNTXOBVFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS2/c1-17-11-13-18(14-12-17)26-15-23-27-28-25(29(23)2)32-16-24(31)30-19-7-3-5-9-21(19)33-22-10-6-4-8-20(22)30/h3-14,26H,15-16H2,1-2H3.
What are the key properties of 2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 473.63 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 1164570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).