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

C19H18N4OS2 — CID 3614251

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one
SMILESCCC(Sc1nncn1C)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H18N4OS2/c1-3-15(26-19-21-20-12-22(19)2)18(24)23-13-8-4-6-10-16(13)25-17-11-7-5-9-14(17)23/h4-12,15H,3H2,1-2H3
InChIKeyXXBARXMDOUMCFO-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.52
Rot. Bonds4

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one (PubChem CID 3614251) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one
PubChem CID3614251
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one
SMILESCCC(Sc1nncn1C)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H18N4OS2/c1-3-15(26-19-21-20-12-22(19)2)18(24)23-13-8-4-6-10-16(13)25-17-11-7-5-9-14(17)23/h4-12,15H,3H2,1-2H3
InChIKeyXXBARXMDOUMCFO-UHFFFAOYSA-N
XLogP4.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-Cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 1130105
2-(1-Methyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 1847573
N-(2-phenylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343419
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2343526
1-Phenothiazin-10-yl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 736364
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-phenothiazin-10-yl-ethanone
CID 1147156
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]ethanone
CID 1038329
10-((4H-1,2,4-Triazol-3-ylthio)acetyl)-10H-phenothiazine hydrochloride
CID 45054227
1-(2-chloro-10H-phenothiazin-10-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1160651
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 1240984
1-Phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
CID 2919550
N-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4819906

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one (CID 3614251) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one is CCC(Sc1nncn1C)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
The InChIKey is XXBARXMDOUMCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-3-15(26-19-21-20-12-22(19)2)18(24)23-13-8-4-6-10-16(13)25-17-11-7-5-9-14(17)23/h4-12,15H,3H2,1-2H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one has a molecular weight of 382.51 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylbutan-1-one is sourced from PubChem (CID 3614251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).