2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C19H21N5OS — CID 2081657

IUPAC2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESC=CCn1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1ccncc1
InChIInChI=1S/C19H21N5OS/c1-5-10-24-18(15-6-8-20-9-7-15)21-22-19(24)26-12-17(25)16-11-13(2)23(4)14(16)3/h5-9,11H,1,10,12H2,2-4H3
InChIKeyGYLRJGVYKVKJAW-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.46
Rot. Bonds7

About 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 2081657) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID2081657
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESC=CCn1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1ccncc1
InChIInChI=1S/C19H21N5OS/c1-5-10-24-18(15-6-8-20-9-7-15)21-22-19(24)26-12-17(25)16-11-13(2)23(4)14(16)3/h5-9,11H,1,10,12H2,2-4H3
InChIKeyGYLRJGVYKVKJAW-UHFFFAOYSA-N
XLogP3.46
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 938135
2-(1-Cyclopentyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 9207954
2-[[4-(2-Methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2084350
2-[[4-(2-Fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2088026
1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3386810
1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4000746
2-({[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135448817
2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2133315
2-[(4-ethyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]-1-phenylethanone
CID 2139589
3,3-dimethyl-1-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-2-butanone
CID 935950
1-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-propan-2-one
CID 1089132
1-[2,5-Dimethyl-1-(4-methylphenyl)-3-pyrrolyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone
CID 1183992

Frequently Asked Questions

What is the IUPAC name of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 2081657) is 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is C=CCn1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is GYLRJGVYKVKJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-5-10-24-18(15-6-8-20-9-7-15)21-22-19(24)26-12-17(25)16-11-13(2)23(4)14(16)3/h5-9,11H,1,10,12H2,2-4H3.
What are the key properties of 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 367.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2081657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).