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

C18H16N4OS2 — CID 2978435

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCCc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n[nH]1
InChIInChI=1S/C18H16N4OS2/c1-2-16-19-18(21-20-16)24-11-17(23)22-12-7-3-5-9-14(12)25-15-10-6-4-8-13(15)22/h3-10H,2,11H2,1H3,(H,19,20,21)
InChIKeyWDZRDASIDVJKQR-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.29
Rot. Bonds4

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

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 2978435) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID2978435
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCCc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n[nH]1
InChIInChI=1S/C18H16N4OS2/c1-2-16-19-18(21-20-16)24-11-17(23)22-12-7-3-5-9-14(12)25-15-10-6-4-8-13(15)22/h3-10H,2,11H2,1H3,(H,19,20,21)
InChIKeyWDZRDASIDVJKQR-UHFFFAOYSA-N
XLogP4.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5-ethyl-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
10-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-10H-phenothiazine
CID 1212264
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
Cambridge id 6538542
CID 2175808
2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2816994

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone (CID 2978435) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone is CCc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is WDZRDASIDVJKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-2-16-19-18(21-20-16)24-11-17(23)22-12-7-3-5-9-14(12)25-15-10-6-4-8-13(15)22/h3-10H,2,11H2,1H3,(H,19,20,21).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 368.49 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 2978435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).