2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide

C20H21N5O2S — CID 163993644

IUPAC2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide
SMILESCCn1c(Cc2c[nH]c3ccccc23)nnc1SCc1ccccc1[NH+]([O-])O
InChIInChI=1S/C20H21N5O2S/c1-2-24-19(11-15-12-21-17-9-5-4-8-16(15)17)22-23-20(24)28-13-14-7-3-6-10-18(14)25(26)27/h3-10,12,21,25-26H,2,11,13H2,1H3
InChIKeyUCTZWPQTSIAHPY-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.07
Rot. Bonds7

About 2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide

2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide (PubChem CID 163993644) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide
PubChem CID163993644
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide
SMILESCCn1c(Cc2c[nH]c3ccccc23)nnc1SCc1ccccc1[NH+]([O-])O
InChIInChI=1S/C20H21N5O2S/c1-2-24-19(11-15-12-21-17-9-5-4-8-16(15)17)22-23-20(24)28-13-14-7-3-6-10-18(14)25(26)27/h3-10,12,21,25-26H,2,11,13H2,1H3
InChIKeyUCTZWPQTSIAHPY-UHFFFAOYSA-N
XLogP3.07
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide with MolForge

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Related Compounds

3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 57475390
3-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 57475386
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole
CID 684975
8-[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]-1,8-diazaspiro[4.5]decan-2-one
CID 167778732
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[3-(1H-indol-3-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 177375961
N-(4-bromophenyl)-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3486252
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45336970
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 135544922
3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 5064385
3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 5061070
5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 135563543
5-(1H-indol-3-ylmethyl)-1-propyltriazole-4-carboxylic acid
CID 82204836

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide (CID 163993644) is 2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide is CCn1c(Cc2c[nH]c3ccccc23)nnc1SCc1ccccc1[NH+]([O-])O.
What is the InChIKey of 2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide?
The InChIKey is UCTZWPQTSIAHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-2-24-19(11-15-12-21-17-9-5-4-8-16(15)17)22-23-20(24)28-13-14-7-3-6-10-18(14)25(26)27/h3-10,12,21,25-26H,2,11,13H2,1H3.
What are the key properties of 2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide?
2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide has a molecular weight of 395.49 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163993644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).