ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol

C22H26N5O3S+ — CID 144951656

IUPACethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol
SMILESCC.CO.O=CCSc1n[nH]c(-c2cc([NH2+]O)cc(-c3ccc4ncccc4c3)c2)n1
InChIInChI=1S/C19H15N5O2S.C2H6.CH4O/c25-6-7-27-19-21-18(22-23-19)15-9-14(10-16(11-15)24-26)12-3-4-17-13(8-12)2-1-5-20-17;2*1-2/h1-6,8-11,24,26H,7H2,(H,21,22,23);1-2H3;2H,1H3/p+1
InChIKeyIXHRSNPSZNTMJM-UHFFFAOYSA-O
MW440.55 g/mol
LogP3.20
Rot. Bonds6

About ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol

ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol (PubChem CID 144951656) has the molecular formula C22H26N5O3S+ and a molecular weight of 440.55 g/mol. Its IUPAC name is ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol.

Molecular Properties

Compound Nameethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol
PubChem CID144951656
Molecular FormulaC22H26N5O3S+
Molecular Weight440.55 g/mol
Exact Mass440.18
IUPAC Nameethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol
SMILESCC.CO.O=CCSc1n[nH]c(-c2cc([NH2+]O)cc(-c3ccc4ncccc4c3)c2)n1
InChIInChI=1S/C19H15N5O2S.C2H6.CH4O/c25-6-7-27-19-21-18(22-23-19)15-9-14(10-16(11-15)24-26)12-3-4-17-13(8-12)2-1-5-20-17;2*1-2/h1-6,8-11,24,26H,7H2,(H,21,22,23);1-2H3;2H,1H3/p+1
InChIKeyIXHRSNPSZNTMJM-UHFFFAOYSA-O
XLogP3.20
TPSA128.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol with MolForge

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Launch Full Analysis

Related Compounds

3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline
CID 144951817
1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 126610605
[3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium
CID 144951706
2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478276
[3-bromo-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-hydroxyazanium
CID 144951551
2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478280
[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-(3-cyclohepta-2,4,6-trien-1-yl-1H-indol-5-yl)phenyl]-hydroxyazanium
CID 144951833
3-quinolin-6-yl-1H-pyridazin-6-one
CID 106519623
methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
CID 144951455
6-[4-(4-pyridin-2-ylphenyl)-6-quinolin-6-yl-2-pyridinyl]quinoline
CID 122416232
6-(5-ethyl-1H-1,2,4-triazol-3-yl)quinoline
CID 62875217
2-hydroxy-3-methoxy-5-quinolin-6-ylbenzaldehyde
CID 39225175

Frequently Asked Questions

What is the IUPAC name of ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol?
The IUPAC name of ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol (CID 144951656) is ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol.
What is the SMILES notation for ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol?
The canonical SMILES for ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol is CC.CO.O=CCSc1n[nH]c(-c2cc([NH2+]O)cc(-c3ccc4ncccc4c3)c2)n1.
What is the InChIKey of ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol?
The InChIKey is IXHRSNPSZNTMJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15N5O2S.C2H6.CH4O/c25-6-7-27-19-21-18(22-23-19)15-9-14(10-16(11-15)24-26)12-3-4-17-13(8-12)2-1-5-20-17;2*1-2/h1-6,8-11,24,26H,7H2,(H,21,22,23);1-2H3;2H,1H3/p+1.
What are the key properties of ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol?
ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol has a molecular weight of 440.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol is sourced from PubChem (CID 144951656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).