10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine

C22H19N5O3S — CID 134821519

IUPAC10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine
SMILESCOc1cc([N+](=O)[O-])ccc1-n1cc(CN2c3ccccc3SC3C=CC=CC32)nn1
InChIInChI=1S/C22H19N5O3S/c1-30-20-12-16(27(28)29)10-11-17(20)26-14-15(23-24-26)13-25-18-6-2-4-8-21(18)31-22-9-5-3-7-19(22)25/h2-12,14,18,21H,13H2,1H3
InChIKeyYPSFGNVEOVPXLM-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.16
Rot. Bonds5

About 10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine

10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine (PubChem CID 134821519) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine.

Molecular Properties

Compound Name10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine
PubChem CID134821519
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine
SMILESCOc1cc([N+](=O)[O-])ccc1-n1cc(CN2c3ccccc3SC3C=CC=CC32)nn1
InChIInChI=1S/C22H19N5O3S/c1-30-20-12-16(27(28)29)10-11-17(20)26-14-15(23-24-26)13-25-18-6-2-4-8-21(18)31-22-9-5-3-7-19(22)25/h2-12,14,18,21H,13H2,1H3
InChIKeyYPSFGNVEOVPXLM-UHFFFAOYSA-N
XLogP4.16
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole
CID 81444327
[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanol
CID 62399567
N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine
CID 66205884
(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol
CID 58386081
1-(4a,10a-dihydrophenothiazin-10-yl)-N,N-dimethylpropan-2-amine;oxalic acid
CID 174754364
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8591987
7-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-6-nitroquinoline
CID 166450237
(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 99966472
1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 91679307
N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207121
(1S,2S,6S,7S)-4-(2-methoxy-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98069170
4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole
CID 113374553

Frequently Asked Questions

What is the IUPAC name of 10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine?
The IUPAC name of 10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine (CID 134821519) is 10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine.
What is the SMILES notation for 10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine?
The canonical SMILES for 10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine is COc1cc([N+](=O)[O-])ccc1-n1cc(CN2c3ccccc3SC3C=CC=CC32)nn1.
What is the InChIKey of 10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine?
The InChIKey is YPSFGNVEOVPXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-30-20-12-16(27(28)29)10-11-17(20)26-14-15(23-24-26)13-25-18-6-2-4-8-21(18)31-22-9-5-3-7-19(22)25/h2-12,14,18,21H,13H2,1H3.
What are the key properties of 10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine?
10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine has a molecular weight of 433.49 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[1-(2-methoxy-4-nitrophenyl)triazol-4-yl]methyl]-4a,10a-dihydrophenothiazine is sourced from PubChem (CID 134821519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).