1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol

C21H18N4OS — CID 2897268

IUPAC1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol
SMILESOC(CN1c2ccccc2Sc2ccccc21)Cn1nnc2ccccc21
InChIInChI=1S/C21H18N4OS/c26-15(14-25-17-8-2-1-7-16(17)22-23-25)13-24-18-9-3-5-11-20(18)27-21-12-6-4-10-19(21)24/h1-12,15,26H,13-14H2
InChIKeyQRYLEGDMIGVEDT-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.10
Rot. Bonds4

About 1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol

1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol (PubChem CID 2897268) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol
PubChem CID2897268
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol
SMILESOC(CN1c2ccccc2Sc2ccccc21)Cn1nnc2ccccc21
InChIInChI=1S/C21H18N4OS/c26-15(14-25-17-8-2-1-7-16(17)22-23-25)13-24-18-9-3-5-11-20(18)27-21-12-6-4-10-19(21)24/h1-12,15,26H,13-14H2
InChIKeyQRYLEGDMIGVEDT-UHFFFAOYSA-N
XLogP4.10
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol
CID 2897119
2-(benzotriazol-1-yl)-1-(2-chlorophenyl)ethanol
CID 56837220
(2R)-1-(benzotriazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 7375720
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
(2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 879163
(2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 1323017
(2S)-3-(benzotriazol-1-yl)-2-methylpropanamide
CID 139088366
2-(benzotriazol-1-yl)-1-(2,4-dichlorophenyl)ethanol
CID 53377790
(2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 769663
4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 40563095
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-2-ol
CID 139567013
3-(benzotriazol-1-yl)-2-methylpropan-1-amine
CID 62448363

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol?
The IUPAC name of 1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol (CID 2897268) is 1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol is OC(CN1c2ccccc2Sc2ccccc21)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol?
The InChIKey is QRYLEGDMIGVEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c26-15(14-25-17-8-2-1-7-16(17)22-23-25)13-24-18-9-3-5-11-20(18)27-21-12-6-4-10-19(21)24/h1-12,15,26H,13-14H2.
What are the key properties of 1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol?
1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol has a molecular weight of 374.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol is sourced from PubChem (CID 2897268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).