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

C17H21N5O3S2 — CID 3909417

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1ccncc1
InChIInChI=1S/C17H21N5O3S2/c1-3-9-22-16(13-4-7-18-8-5-13)19-20-17(22)26-11-15(23)21(2)14-6-10-27(24,25)12-14/h3-5,7-8,14H,1,6,9-12H2,2H3
InChIKeyHIDOWCVEOAHFJJ-UHFFFAOYSA-N
MW407.52 g/mol
LogP1.26
Rot. Bonds7

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

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3909417) has the molecular formula C17H21N5O3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-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)-N-methyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3909417
Molecular FormulaC17H21N5O3S2
Molecular Weight407.52 g/mol
Exact Mass407.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1ccncc1
InChIInChI=1S/C17H21N5O3S2/c1-3-9-22-16(13-4-7-18-8-5-13)19-20-17(22)26-11-15(23)21(2)14-6-10-27(24,25)12-14/h3-5,7-8,14H,1,6,9-12H2,2H3
InChIKeyHIDOWCVEOAHFJJ-UHFFFAOYSA-N
XLogP1.26
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.26
H-Bond Donors ≤ 50
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)-N-methyl-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)-N-methyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3909417) is N-(1,1-dioxothiolan-3-yl)-N-methyl-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)-N-methyl-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)-N-methyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1ccncc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HIDOWCVEOAHFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S2/c1-3-9-22-16(13-4-7-18-8-5-13)19-20-17(22)26-11-15(23)21(2)14-6-10-27(24,25)12-14/h3-5,7-8,14H,1,6,9-12H2,2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 407.52 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3909417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).