1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole

C24H20N4O3S2 — CID 71694914

IUPAC1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole
SMILESCOc1ccc(-n2c(SC)nnc2-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C24H20N4O3S2/c1-31-18-14-12-17(13-15-18)28-23(25-26-24(28)32-2)21-16-27(22-11-7-6-10-20(21)22)33(29,30)19-8-4-3-5-9-19/h3-16H,1-2H3
InChIKeyBVLYIKGLQAZXIM-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.86
Rot. Bonds6

About 1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole

1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole (PubChem CID 71694914) has the molecular formula C24H20N4O3S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole
PubChem CID71694914
Molecular FormulaC24H20N4O3S2
Molecular Weight476.58 g/mol
Exact Mass476.10
IUPAC Name1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole
SMILESCOc1ccc(-n2c(SC)nnc2-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C24H20N4O3S2/c1-31-18-14-12-17(13-15-18)28-23(25-26-24(28)32-2)21-16-27(22-11-7-6-10-20(21)22)33(29,30)19-8-4-3-5-9-19/h3-16H,1-2H3
InChIKeyBVLYIKGLQAZXIM-UHFFFAOYSA-N
XLogP4.86
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-(3-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl)-1H-indole
CID 3428306
2-((4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(indolin-1-yl)ethanone
CID 4601780
1-[({4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]-1,2,3,4-tetrahydroquinoline
CID 3240460
2-((5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(indolin-1-yl)ethanone
CID 3408650
3-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]-1H-indole
CID 4385368
2-{[4-(4-Methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2-methylphenyl)acetamide
CID 5308227
1-(4-Methoxyphenyl)sulfonyl-7-(1-methylimidazol-2-yl)indole
CID 145978306
2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-(trifluoromethoxy)phenyl)acetamide
CID 4051454
3-ethyl-N-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 49666113
N-[[5-fluoro-1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]-1-(3-methoxyphenyl)methanamine
CID 73346410
1-(3-methoxyphenyl)-N-[[1-methyl-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indol-3-yl]methyl]methanamine
CID 73355498
[2-(5-Isopropylsulfanyl-4-phenyl-4H-[1,2,4]triazol-3-yl)-1-methyl-1H-indol-3-ylmethyl]-(4-methoxy-benzyl)-amine
CID 73357041

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole (CID 71694914) is 1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole is COc1ccc(-n2c(SC)nnc2-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole?
The InChIKey is BVLYIKGLQAZXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S2/c1-31-18-14-12-17(13-15-18)28-23(25-26-24(28)32-2)21-16-27(22-11-7-6-10-20(21)22)33(29,30)19-8-4-3-5-9-19/h3-16H,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole?
1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole has a molecular weight of 476.58 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole is sourced from PubChem (CID 71694914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).