2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C16H21N5OS — CID 893042

IUPAC2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(N)cc1
InChIInChI=1S/C16H21N5OS/c1-2-21-15(12-5-7-13(17)8-6-12)18-19-16(21)23-11-14(22)20-9-3-4-10-20/h5-8H,2-4,9-11,17H2,1H3
InChIKeyIANPMQZRAIYIMH-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.26
Rot. Bonds5

About 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 893042) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID893042
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(N)cc1
InChIInChI=1S/C16H21N5OS/c1-2-21-15(12-5-7-13(17)8-6-12)18-19-16(21)23-11-14(22)20-9-3-4-10-20/h5-8H,2-4,9-11,17H2,1H3
InChIKeyIANPMQZRAIYIMH-UHFFFAOYSA-N
XLogP2.26
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 893042) is 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(N)cc1.
What is the InChIKey of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is IANPMQZRAIYIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-2-21-15(12-5-7-13(17)8-6-12)18-19-16(21)23-11-14(22)20-9-3-4-10-20/h5-8H,2-4,9-11,17H2,1H3.
What are the key properties of 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 331.44 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 893042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).