2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C20H18N4O2S2 — CID 7022174

IUPAC2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=CCn1c(CN2c3ccccc3Sc3ccccc32)nnc1SCC(=O)O
InChIInChI=1S/C20H18N4O2S2/c1-2-11-23-18(21-22-20(23)27-13-19(25)26)12-24-14-7-3-5-9-16(14)28-17-10-6-4-8-15(17)24/h2-10H,1,11-13H2,(H,25,26)
InChIKeyYBMFSLVLUCWNSP-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.44
Rot. Bonds7

About 2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 7022174) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID7022174
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC Name2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=CCn1c(CN2c3ccccc3Sc3ccccc32)nnc1SCC(=O)O
InChIInChI=1S/C20H18N4O2S2/c1-2-11-23-18(21-22-20(23)27-13-19(25)26)12-24-14-7-3-5-9-16(14)28-17-10-6-4-8-15(17)24/h2-10H,1,11-13H2,(H,25,26)
InChIKeyYBMFSLVLUCWNSP-UHFFFAOYSA-N
XLogP4.44
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 2975287
2-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 1021305
3-((4-methyl-5-((2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)benzo[d]thiazol-2(3H)-one
CID 5307838
4-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 53569428
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
2-[[5-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2816994
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
2-[[4-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 3530039

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 7022174) is 2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C=CCn1c(CN2c3ccccc3Sc3ccccc32)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YBMFSLVLUCWNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-2-11-23-18(21-22-20(23)27-13-19(25)26)12-24-14-7-3-5-9-16(14)28-17-10-6-4-8-15(17)24/h2-10H,1,11-13H2,(H,25,26).
What are the key properties of 2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 410.52 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(phenothiazin-10-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 7022174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).