N-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H19N5O3S2 — CID 5181195

IUPACN-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccncc1
InChIInChI=1S/C16H19N5O3S2/c1-2-8-21-15(12-3-6-17-7-4-12)19-20-16(21)25-10-14(22)18-13-5-9-26(23,24)11-13/h2-4,6-7,13H,1,5,8-11H2,(H,18,22)
InChIKeySUZNLZIVMAYGRL-UHFFFAOYSA-N
MW393.49 g/mol
LogP0.92
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 5181195) has the molecular formula C16H19N5O3S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID5181195
Molecular FormulaC16H19N5O3S2
Molecular Weight393.49 g/mol
Exact Mass393.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccncc1
InChIInChI=1S/C16H19N5O3S2/c1-2-8-21-15(12-3-6-17-7-4-12)19-20-16(21)25-10-14(22)18-13-5-9-26(23,24)11-13/h2-4,6-7,13H,1,5,8-11H2,(H,18,22)
InChIKeySUZNLZIVMAYGRL-UHFFFAOYSA-N
XLogP0.92
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 5181195) is N-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1ccncc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SUZNLZIVMAYGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S2/c1-2-8-21-15(12-3-6-17-7-4-12)19-20-16(21)25-10-14(22)18-13-5-9-26(23,24)11-13/h2-4,6-7,13H,1,5,8-11H2,(H,18,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 393.49 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 5181195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).