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

C19H27N5O3S2 — CID 55355160

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCN(C(=O)CSc1nnc(-c2ccncc2)n1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27N5O3S2/c1-3-5-11-24(16-8-12-29(26,27)14-16)17(25)13-28-19-22-21-18(23(19)4-2)15-6-9-20-10-7-15/h6-7,9-10,16H,3-5,8,11-14H2,1-2H3
InChIKeyLLTPBVVXIWXYLY-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.27
Rot. Bonds9

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

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 55355160) has the molecular formula C19H27N5O3S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID55355160
Molecular FormulaC19H27N5O3S2
Molecular Weight437.59 g/mol
Exact Mass437.16
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCN(C(=O)CSc1nnc(-c2ccncc2)n1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27N5O3S2/c1-3-5-11-24(16-8-12-29(26,27)14-16)17(25)13-28-19-22-21-18(23(19)4-2)15-6-9-20-10-7-15/h6-7,9-10,16H,3-5,8,11-14H2,1-2H3
InChIKeyLLTPBVVXIWXYLY-UHFFFAOYSA-N
XLogP2.27
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16505723
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4818009
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42981619
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylimidazo[4,5-c]pyridin-2-yl)sulfanylacetamide
CID 97098512
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18204600
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43031888
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739963
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55393650
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 7895560
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8722642
N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 42921244
N-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135957919

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 55355160) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCN(C(=O)CSc1nnc(-c2ccncc2)n1CC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LLTPBVVXIWXYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S2/c1-3-5-11-24(16-8-12-29(26,27)14-16)17(25)13-28-19-22-21-18(23(19)4-2)15-6-9-20-10-7-15/h6-7,9-10,16H,3-5,8,11-14H2,1-2H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 437.59 g/mol, XLogP of 2.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55355160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).