2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone

C19H17N5O3S — CID 37159464

IUPAC2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C19H17N5O3S/c1-13-2-5-15(6-3-13)23-12-20-21-19(23)28-11-18(25)22-9-8-14-4-7-16(24(26)27)10-17(14)22/h2-7,10,12H,8-9,11H2,1H3
InChIKeyXTBABYGKXRTGMH-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.17
Rot. Bonds5

About 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone

2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone (PubChem CID 37159464) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
PubChem CID37159464
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C19H17N5O3S/c1-13-2-5-15(6-3-13)23-12-20-21-19(23)28-11-18(25)22-9-8-14-4-7-16(24(26)27)10-17(14)22/h2-7,10,12H,8-9,11H2,1H3
InChIKeyXTBABYGKXRTGMH-UHFFFAOYSA-N
XLogP3.17
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37326304
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26964253
2-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 34226103
1-(2,3-dihydroindol-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257775
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55535314
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112835752
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 40583383
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 112810680
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 55450071

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone (CID 37159464) is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone is Cc1ccc(-n2cnnc2SCC(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is XTBABYGKXRTGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-13-2-5-15(6-3-13)23-12-20-21-19(23)28-11-18(25)22-9-8-14-4-7-16(24(26)27)10-17(14)22/h2-7,10,12H,8-9,11H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 395.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 37159464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).