2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone

C16H21N5OS — CID 43048958

IUPAC2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCCC1c1ccncc1
InChIInChI=1S/C16H21N5OS/c1-2-4-14-18-19-16(23)21(14)11-15(22)20-10-3-5-13(20)12-6-8-17-9-7-12/h6-9,13H,2-5,10-11H2,1H3,(H,19,23)
InChIKeyQWRQIHKIPAAJMA-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.65
Rot. Bonds5

About 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone

2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone (PubChem CID 43048958) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
PubChem CID43048958
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCCC1c1ccncc1
InChIInChI=1S/C16H21N5OS/c1-2-4-14-18-19-16(23)21(14)11-15(22)20-10-3-5-13(20)12-6-8-17-9-7-12/h6-9,13H,2-5,10-11H2,1H3,(H,19,23)
InChIKeyQWRQIHKIPAAJMA-UHFFFAOYSA-N
XLogP2.65
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone
CID 29262791
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 47122715
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
CID 97007202
4-methyl-3-[2-oxo-2-(2-pyridin-4-ylpyrrolidin-1-yl)ethyl]-1,3-thiazol-2-one
CID 24670296
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445
4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
CID 43578440
cyclobutyl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939217
N,N-diethyl-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 110871633
1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione
CID 86920444
5-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(2-pyridin-4-ylpyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
CID 43048123
4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one
CID 97241360
2-(2,4-dimethylphenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86920438

Frequently Asked Questions

What is the IUPAC name of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone (CID 43048958) is 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone is CCCc1n[nH]c(=S)n1CC(=O)N1CCCC1c1ccncc1.
What is the InChIKey of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone?
The InChIKey is QWRQIHKIPAAJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-2-4-14-18-19-16(23)21(14)11-15(22)20-10-3-5-13(20)12-6-8-17-9-7-12/h6-9,13H,2-5,10-11H2,1H3,(H,19,23).
What are the key properties of 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone?
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone has a molecular weight of 331.45 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 43048958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).