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

C17H14N4OS2 — CID 1212264

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n[nH]1
InChIInChI=1S/C17H14N4OS2/c1-11-18-17(20-19-11)23-10-16(22)21-12-6-2-4-8-14(12)24-15-9-5-3-7-13(15)21/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyGQIZXQYAFGBIMH-UHFFFAOYSA-N
MW354.46 g/mol
LogP4.03
Rot. Bonds3

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

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 1212264) has the molecular formula C17H14N4OS2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID1212264
Molecular FormulaC17H14N4OS2
Molecular Weight354.46 g/mol
Exact Mass354.06
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n[nH]1
InChIInChI=1S/C17H14N4OS2/c1-11-18-17(20-19-11)23-10-16(22)21-12-6-2-4-8-14(12)24-15-9-5-3-7-13(15)21/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyGQIZXQYAFGBIMH-UHFFFAOYSA-N
XLogP4.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone with MolForge

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Related Compounds

2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 2975287
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 4272280
1-Phenothiazin-10-yl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 736364
2-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 1021305
1-Phenothiazin-10-yl-2-(5-p-tolyl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 1329792
10-{[(5-{[(4-Methylphenyl)sulfanyl]methyl}-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetyl}-10H-phenothiazine
CID 4585418
ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2816993
1-{[3-(10H-phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetone
CID 2816995
10-((4H-1,2,4-Triazol-3-ylthio)acetyl)-10H-phenothiazine hydrochloride
CID 45054227
2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2816994
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 2978435
2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-phenylacetamide
CID 2875800

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone (CID 1212264) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone is Cc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is GQIZXQYAFGBIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS2/c1-11-18-17(20-19-11)23-10-16(22)21-12-6-2-4-8-14(12)24-15-9-5-3-7-13(15)21/h2-9H,10H2,1H3,(H,18,19,20).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 354.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 1212264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).