3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline

C20H19N5OS — CID 144951817

IUPAC3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline
SMILESCCSc1n[nH]c(-c2cc(NOC)cc(-c3ccc4ncccc4c3)c2)n1
InChIInChI=1S/C20H19N5OS/c1-3-27-20-22-19(23-24-20)16-10-15(11-17(12-16)25-26-2)13-6-7-18-14(9-13)5-4-8-21-18/h4-12,25H,3H2,1-2H3,(H,22,23,24)
InChIKeyMMJFTNVFGRFLPI-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.77
Rot. Bonds6

About 3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline

3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline (PubChem CID 144951817) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline.

Molecular Properties

Compound Name3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline
PubChem CID144951817
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline
SMILESCCSc1n[nH]c(-c2cc(NOC)cc(-c3ccc4ncccc4c3)c2)n1
InChIInChI=1S/C20H19N5OS/c1-3-27-20-22-19(23-24-20)16-10-15(11-17(12-16)25-26-2)13-6-7-18-14(9-13)5-4-8-21-18/h4-12,25H,3H2,1-2H3,(H,22,23,24)
InChIKeyMMJFTNVFGRFLPI-UHFFFAOYSA-N
XLogP4.77
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 126610605
ethane;hydroxy-[3-[3-(2-oxoethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-quinolin-6-ylphenyl]azanium;methanol
CID 144951656
2-[[5-[3-(1,3-dimethylindol-5-yl)-5-(methoxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 146414317
3-[3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-naphthalen-2-ylphenyl]-5-methylpyridine
CID 146414496
2-[[5-(3-naphthalen-2-yl-5-pyridin-3-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478276
2-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478280
2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478257
2-[[5-[3-(hydroxyamino)-5-[3-(methylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951757
methyl 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7538554
2-hydroxy-3-methoxy-5-quinolin-6-ylbenzaldehyde
CID 39225175
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
2-[[5-[3-(4-chloronaphthalen-2-yl)-5-[methoxy(oxido)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 163658944

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline?
The IUPAC name of 3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline (CID 144951817) is 3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline.
What is the SMILES notation for 3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline?
The canonical SMILES for 3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline is CCSc1n[nH]c(-c2cc(NOC)cc(-c3ccc4ncccc4c3)c2)n1.
What is the InChIKey of 3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline?
The InChIKey is MMJFTNVFGRFLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-3-27-20-22-19(23-24-20)16-10-15(11-17(12-16)25-26-2)13-6-7-18-14(9-13)5-4-8-21-18/h4-12,25H,3H2,1-2H3,(H,22,23,24).
What are the key properties of 3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline?
3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline has a molecular weight of 377.47 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-N-methoxy-5-quinolin-6-ylaniline is sourced from PubChem (CID 144951817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).