1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C18H16N4OS2 — CID 2816995

IUPAC1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(CN2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C18H16N4OS2/c1-12(23)11-24-18-19-17(20-21-18)10-22-13-6-2-4-8-15(13)25-16-9-5-3-7-14(16)22/h2-9H,10-11H2,1H3,(H,19,20,21)
InChIKeyVVRNRURUNQQHSF-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.29
Rot. Bonds5

About 1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 2816995) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID2816995
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(CN2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C18H16N4OS2/c1-12(23)11-24-18-19-17(20-21-18)10-22-13-6-2-4-8-15(13)25-16-9-5-3-7-14(16)22/h2-9H,10-11H2,1H3,(H,19,20,21)
InChIKeyVVRNRURUNQQHSF-UHFFFAOYSA-N
XLogP4.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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 ≤ 106

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

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Related Compounds

2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3163865
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
2-[[5-(Phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 7022174
ethyl 2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2816993
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-[[4-Methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 1164570
2-[[4-Ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 1133062
2-[[5-[(4-Fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 1133130
2-[[5-[(4-Fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 1735558
10-[[3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]phenothiazine
CID 1817314

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 2816995) is 1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(CN2c3ccccc3Sc3ccccc32)n1.
What is the InChIKey of 1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is VVRNRURUNQQHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-12(23)11-24-18-19-17(20-21-18)10-22-13-6-2-4-8-15(13)25-16-9-5-3-7-14(16)22/h2-9H,10-11H2,1H3,(H,19,20,21).
What are the key properties of 1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 368.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 2816995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).