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

C17H20N6O2S — CID 97436123

IUPAC(3S)-3-[2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCc1ccc(Cn2nc(Cn3cncn3)nc2[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H20N6O2S/c1-13-2-4-14(5-3-13)8-23-17(15-6-7-26(24,25)10-15)20-16(21-23)9-22-12-18-11-19-22/h2-5,11-12,15H,6-10H2,1H3/t15-/m1/s1
InChIKeyWHRABGJKQAPMAX-OAHLLOKOSA-N
MW372.45 g/mol
LogP1.18
Rot. Bonds5

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

(3S)-3-[2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (PubChem CID 97436123) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is (3S)-3-[2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
PubChem CID97436123
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name(3S)-3-[2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCc1ccc(Cn2nc(Cn3cncn3)nc2[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H20N6O2S/c1-13-2-4-14(5-3-13)8-23-17(15-6-7-26(24,25)10-15)20-16(21-23)9-22-12-18-11-19-22/h2-5,11-12,15H,6-10H2,1H3/t15-/m1/s1
InChIKeyWHRABGJKQAPMAX-OAHLLOKOSA-N
XLogP1.18
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24679513
1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine
CID 43673426
(3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
CID 72893393
3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
CID 72868794
5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 26003743
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355
8-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 166212373
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 17463959
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide
CID 8939553
[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
CID 7162035

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (CID 97436123) is (3S)-3-[2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is Cc1ccc(Cn2nc(Cn3cncn3)nc2[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (3S)-3-[2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is WHRABGJKQAPMAX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-13-2-4-14(5-3-13)8-23-17(15-6-7-26(24,25)10-15)20-16(21-23)9-22-12-18-11-19-22/h2-5,11-12,15H,6-10H2,1H3/t15-/m1/s1.
What are the key properties of (3S)-3-[2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
(3S)-3-[2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 372.45 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(4-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 97436123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).