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

C17H14N4OS2 — CID 1143968

IUPAC2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCn1cnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C17H14N4OS2/c1-20-11-18-17(19-20)23-10-16(22)21-12-6-2-4-8-14(12)24-15-9-5-3-7-13(15)21/h2-9,11H,10H2,1H3
InChIKeyBUIRZTXADFLJGC-UHFFFAOYSA-N
MW354.46 g/mol
LogP3.74
Rot. Bonds3

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

2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 1143968) has the molecular formula C17H14N4OS2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID1143968
Molecular FormulaC17H14N4OS2
Molecular Weight354.46 g/mol
Exact Mass354.06
IUPAC Name2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCn1cnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C17H14N4OS2/c1-20-11-18-17(19-20)23-10-16(22)21-12-6-2-4-8-14(12)24-15-9-5-3-7-13(15)21/h2-9,11H,10H2,1H3
InChIKeyBUIRZTXADFLJGC-UHFFFAOYSA-N
XLogP3.74
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone (CID 1143968) is 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone is Cn1cnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1.
What is the InChIKey of 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is BUIRZTXADFLJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS2/c1-20-11-18-17(19-20)23-10-16(22)21-12-6-2-4-8-14(12)24-15-9-5-3-7-13(15)21/h2-9,11H,10H2,1H3.
What are the key properties of 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 354.46 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 1143968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).