4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile

C30H21N5O2S2 — CID 3167008

IUPAC4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2-c2ccccc2)cc1
InChIInChI=1S/C30H21N5O2S2/c31-18-21-14-16-23(17-15-21)37-19-28-32-33-30(34(28)22-8-2-1-3-9-22)38-20-29(36)35-24-10-4-6-12-26(24)39-27-13-7-5-11-25(27)35/h1-17H,19-20H2
InChIKeyOQLHVOBTRDHQGJ-UHFFFAOYSA-N
MW547.67 g/mol
LogP6.64
Rot. Bonds7

About 4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile

4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile (PubChem CID 3167008) has the molecular formula C30H21N5O2S2 and a molecular weight of 547.67 g/mol. Its IUPAC name is 4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
PubChem CID3167008
Molecular FormulaC30H21N5O2S2
Molecular Weight547.67 g/mol
Exact Mass547.11
IUPAC Name4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2-c2ccccc2)cc1
InChIInChI=1S/C30H21N5O2S2/c31-18-21-14-16-23(17-15-21)37-19-28-32-33-30(34(28)22-8-2-1-3-9-22)38-20-29(36)35-24-10-4-6-12-26(24)39-27-13-7-5-11-25(27)35/h1-17H,19-20H2
InChIKeyOQLHVOBTRDHQGJ-UHFFFAOYSA-N
XLogP6.64
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile with MolForge

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 3181104
4-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
CID 651579
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3855021
2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 3137603
2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1023267
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2815356
2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2082812
propan-2-yl 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1162731
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide
CID 44789026
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167231

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile (CID 3167008) is 4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile is N#Cc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2-c2ccccc2)cc1.
What is the InChIKey of 4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile?
The InChIKey is OQLHVOBTRDHQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5O2S2/c31-18-21-14-16-23(17-15-21)37-19-28-32-33-30(34(28)22-8-2-1-3-9-22)38-20-29(36)35-24-10-4-6-12-26(24)39-27-13-7-5-11-25(27)35/h1-17H,19-20H2.
What are the key properties of 4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile?
4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile has a molecular weight of 547.67 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 3167008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).