3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine

C18H20N6O2S — CID 146042386

IUPAC3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ncccc1-c1nc(-c2ccccn2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N6O2S/c1-23(2)17-14(6-5-10-20-17)18-21-16(15-7-3-4-9-19-15)22-24(18)13-8-11-27(25,26)12-13/h3-7,9-10,13H,8,11-12H2,1-2H3
InChIKeyDAJUNOUWGTXPRO-UHFFFAOYSA-N
MW384.47 g/mol
LogP1.83
Rot. Bonds4

About 3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine

3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine (PubChem CID 146042386) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine.

Molecular Properties

Compound Name3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine
PubChem CID146042386
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ncccc1-c1nc(-c2ccccn2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N6O2S/c1-23(2)17-14(6-5-10-20-17)18-21-16(15-7-3-4-9-19-15)22-24(18)13-8-11-27(25,26)12-13/h3-7,9-10,13H,8,11-12H2,1-2H3
InChIKeyDAJUNOUWGTXPRO-UHFFFAOYSA-N
XLogP1.83
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine with MolForge

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Related Compounds

(3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97127725
(3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97435719
4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine
CID 72873243
(3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
CID 97269639
2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 110299246
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine
CID 43336845
(2R)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 40954280
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(2-phenylphenoxy)acetamide
CID 41013494
(3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97455429
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine
CID 9121687
2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline
CID 61352222
2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyridine-2,3-diamine
CID 43648521

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine?
The IUPAC name of 3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine (CID 146042386) is 3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine.
What is the SMILES notation for 3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine?
The canonical SMILES for 3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine is CN(C)c1ncccc1-c1nc(-c2ccccn2)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine?
The InChIKey is DAJUNOUWGTXPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-23(2)17-14(6-5-10-20-17)18-21-16(15-7-3-4-9-19-15)22-24(18)13-8-11-27(25,26)12-13/h3-7,9-10,13H,8,11-12H2,1-2H3.
What are the key properties of 3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine?
3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine has a molecular weight of 384.47 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 146042386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).