3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C18H19N5O2S — CID 72890643

IUPAC3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2nc(-c3cccnc3)nc2CCc2cccnc2)C1
InChIInChI=1S/C18H19N5O2S/c24-26(25)10-7-16(13-26)23-17(6-5-14-3-1-8-19-11-14)21-18(22-23)15-4-2-9-20-12-15/h1-4,8-9,11-12,16H,5-7,10,13H2
InChIKeyJDKVLVDHIQUYEG-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.88
Rot. Bonds5

About 3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 72890643) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID72890643
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2nc(-c3cccnc3)nc2CCc2cccnc2)C1
InChIInChI=1S/C18H19N5O2S/c24-26(25)10-7-16(13-26)23-17(6-5-14-3-1-8-19-11-14)21-18(22-23)15-4-2-9-20-12-15/h1-4,8-9,11-12,16H,5-7,10,13H2
InChIKeyJDKVLVDHIQUYEG-UHFFFAOYSA-N
XLogP1.88
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide 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

1-(1,1-dioxothiolan-3-yl)-4-methyl-3-pyridin-3-ylpyrazol-5-amine
CID 43336820
3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 166399485
4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 43331916
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 42272353
(3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97444451
3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 166399518
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-pyridin-3-ylpropanamide
CID 91773911
3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72904081
1-[(3R)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methyl-N-(pyridin-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111450
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
CID 9142879
3-pyridin-3-yl-1-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 91768791
(3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97453254

Frequently Asked Questions

What is the IUPAC name of 3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 72890643) is 3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(n2nc(-c3cccnc3)nc2CCc2cccnc2)C1.
What is the InChIKey of 3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is JDKVLVDHIQUYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c24-26(25)10-7-16(13-26)23-17(6-5-14-3-1-8-19-11-14)21-18(22-23)15-4-2-9-20-12-15/h1-4,8-9,11-12,16H,5-7,10,13H2.
What are the key properties of 3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 369.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 72890643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).