2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide

C19H16N6OS — CID 72852185

IUPAC2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide
SMILESO=C(NCCSc1ncn[nH]1)c1cc(-c2ccncc2)nc2ccccc12
InChIInChI=1S/C19H16N6OS/c26-18(21-9-10-27-19-22-12-23-25-19)15-11-17(13-5-7-20-8-6-13)24-16-4-2-1-3-14(15)16/h1-8,11-12H,9-10H2,(H,21,26)(H,22,23,25)
InChIKeyUGSHIYQFVQKVRM-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.94
Rot. Bonds6

About 2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide

2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide (PubChem CID 72852185) has the molecular formula C19H16N6OS and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide
PubChem CID72852185
Molecular FormulaC19H16N6OS
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide
SMILESO=C(NCCSc1ncn[nH]1)c1cc(-c2ccncc2)nc2ccccc12
InChIInChI=1S/C19H16N6OS/c26-18(21-9-10-27-19-22-12-23-25-19)15-11-17(13-5-7-20-8-6-13)24-16-4-2-1-3-14(15)16/h1-8,11-12H,9-10H2,(H,21,26)(H,22,23,25)
InChIKeyUGSHIYQFVQKVRM-UHFFFAOYSA-N
XLogP2.94
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-4-yl-N-(1H-1,2,4-triazol-5-yl)quinoline-4-carboxamide
CID 30865963
N-(3,3-diphenylpropyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 3457681
N-(2-phenylethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4082729
N-benzyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 757748
N-(3-hydroxybutyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 111428934
N-(2-hydroxy-2-phenylethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 42654572
N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 4082846
N-[(4-hydroxyphenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 46539313
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 72882893
N-(2-piperidin-1-ylethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 42749438
N-(2-imidazol-1-ylethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 72933899
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 78796877

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide?
The IUPAC name of 2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide (CID 72852185) is 2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide?
The canonical SMILES for 2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide is O=C(NCCSc1ncn[nH]1)c1cc(-c2ccncc2)nc2ccccc12.
What is the InChIKey of 2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide?
The InChIKey is UGSHIYQFVQKVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6OS/c26-18(21-9-10-27-19-22-12-23-25-19)15-11-17(13-5-7-20-8-6-13)24-16-4-2-1-3-14(15)16/h1-8,11-12H,9-10H2,(H,21,26)(H,22,23,25).
What are the key properties of 2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide?
2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide has a molecular weight of 376.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 72852185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).