1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one

C16H19N5O4S — CID 4845758

IUPAC1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
SMILESCOc1ccc(-c2nnc(SCC(=O)N3CCCC3=O)n2N)cc1OC
InChIInChI=1S/C16H19N5O4S/c1-24-11-6-5-10(8-12(11)25-2)15-18-19-16(21(15)17)26-9-14(23)20-7-3-4-13(20)22/h5-6,8H,3-4,7,9,17H2,1-2H3
InChIKeyBTZSSZAVRPMRQM-UHFFFAOYSA-N
MW377.43 g/mol
LogP0.92
Rot. Bonds6

About 1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one

1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one (PubChem CID 4845758) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is 1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
PubChem CID4845758
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Name1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
SMILESCOc1ccc(-c2nnc(SCC(=O)N3CCCC3=O)n2N)cc1OC
InChIInChI=1S/C16H19N5O4S/c1-24-11-6-5-10(8-12(11)25-2)15-18-19-16(21(15)17)26-9-14(23)20-7-3-4-13(20)22/h5-6,8H,3-4,7,9,17H2,1-2H3
InChIKeyBTZSSZAVRPMRQM-UHFFFAOYSA-N
XLogP0.92
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 5187410
1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 4859022
1-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2520147
3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
CID 18224827
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2646452
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27965345
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 1398565
1-[2-(4-amino-2-methoxyphenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79830626
3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
CID 30929132
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1179059
1-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2536355
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3181060

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one (CID 4845758) is 1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one is COc1ccc(-c2nnc(SCC(=O)N3CCCC3=O)n2N)cc1OC.
What is the InChIKey of 1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
The InChIKey is BTZSSZAVRPMRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-24-11-6-5-10(8-12(11)25-2)15-18-19-16(21(15)17)26-9-14(23)20-7-3-4-13(20)22/h5-6,8H,3-4,7,9,17H2,1-2H3.
What are the key properties of 1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one has a molecular weight of 377.43 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one is sourced from PubChem (CID 4845758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).