2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone

C19H15ClN4O2S — CID 2125686

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C19H15ClN4O2S/c1-26-17-7-6-11(20)8-13(17)18-22-19(24-23-18)27-10-16(25)14-9-21-15-5-3-2-4-12(14)15/h2-9,21H,10H2,1H3,(H,22,23,24)
InChIKeyIAVXLISVFWTEKF-UHFFFAOYSA-N
MW398.88 g/mol
LogP4.59
Rot. Bonds6

About 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone (PubChem CID 2125686) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
PubChem CID2125686
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C19H15ClN4O2S/c1-26-17-7-6-11(20)8-13(17)18-22-19(24-23-18)27-10-16(25)14-9-21-15-5-3-2-4-12(14)15/h2-9,21H,10H2,1H3,(H,22,23,24)
InChIKeyIAVXLISVFWTEKF-UHFFFAOYSA-N
XLogP4.59
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 7982232
1-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897798
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 134014689
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 112786208
4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 16543370
2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 7982416
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2082387
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
CID 7982247
ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 58948854
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2081928
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7982476
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2480001

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone (CID 2125686) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone is COc1ccc(Cl)cc1-c1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is IAVXLISVFWTEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c1-26-17-7-6-11(20)8-13(17)18-22-19(24-23-18)27-10-16(25)14-9-21-15-5-3-2-4-12(14)15/h2-9,21H,10H2,1H3,(H,22,23,24).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 398.88 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 2125686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).