3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C18H19N5O2S — CID 166371587

IUPAC3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1cccc(-c2nc(-c3cnccn3)n(C3(C)CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C18H19N5O2S/c1-13-4-3-5-14(10-13)16-21-17(15-11-19-7-8-20-15)23(22-16)18(2)6-9-26(24,25)12-18/h3-5,7-8,10-11H,6,9,12H2,1-2H3
InChIKeyBGNJXTMKZVLMLI-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.24
Rot. Bonds3

About 3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 166371587) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID166371587
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1cccc(-c2nc(-c3cnccn3)n(C3(C)CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C18H19N5O2S/c1-13-4-3-5-14(10-13)16-21-17(15-11-19-7-8-20-15)23(22-16)18(2)6-9-26(24,25)12-18/h3-5,7-8,10-11H,6,9,12H2,1-2H3
InChIKeyBGNJXTMKZVLMLI-UHFFFAOYSA-N
XLogP2.24
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopenta-1,4-dien-1-yl-3-methylbenzene;ethane;2-(4-methylphenyl)pyrazine
CID 143530069
2-(3-methyl-5-pyridin-2-ylphenyl)pyrazine
CID 144553934
5-[4-(3-methylphenyl)-2-pyrazin-2-yl-1H-imidazol-5-yl]-3-propan-2-yl-1H-benzimidazol-2-one
CID 23581526
5-methyl-2-(3-methylphenyl)-7-pyridin-2-yl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135579942
2-[1-[(4-methylphenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]pyrazine
CID 10830124
2-(3-methylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 171058363
5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 117133001
2-[3,5-bis(4-pyrazin-2-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 58382626
(2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone
CID 94178716
2-(3-methyl-5-pyridin-4-ylphenyl)pyrazine
CID 144553900
(4aR,8aS)-8a-hydroxy-7,7-dimethyl-2-(3-methylphenyl)-6,8-dihydro-4aH-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-5-one
CID 681848
6-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 83964997

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 166371587) is 3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is Cc1cccc(-c2nc(-c3cnccn3)n(C3(C)CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of 3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is BGNJXTMKZVLMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-13-4-3-5-14(10-13)16-21-17(15-11-19-7-8-20-15)23(22-16)18(2)6-9-26(24,25)12-18/h3-5,7-8,10-11H,6,9,12H2,1-2H3.
What are the key properties of 3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 369.45 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-(3-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 166371587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).