1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C21H19N5O3S — CID 126610561

IUPAC1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(ccn4C)c3)c(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H19N5O3S/c1-12(27)11-30-21-22-20(23-24-21)16-9-17(13(2)19(10-16)26(28)29)14-4-5-18-15(8-14)6-7-25(18)3/h4-10H,11H2,1-3H3,(H,22,23,24)
InChIKeyCORKHMIRMUQDAQ-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.53
Rot. Bonds6

About 1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 126610561) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID126610561
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(ccn4C)c3)c(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H19N5O3S/c1-12(27)11-30-21-22-20(23-24-21)16-9-17(13(2)19(10-16)26(28)29)14-4-5-18-15(8-14)6-7-25(18)3/h4-10H,11H2,1-3H3,(H,22,23,24)
InChIKeyCORKHMIRMUQDAQ-UHFFFAOYSA-N
XLogP4.53
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 126610561) is 1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(ccn4C)c3)c(C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is CORKHMIRMUQDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-12(27)11-30-21-22-20(23-24-21)16-9-17(13(2)19(10-16)26(28)29)14-4-5-18-15(8-14)6-7-25(18)3/h4-10H,11H2,1-3H3,(H,22,23,24).
What are the key properties of 1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 421.48 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-methyl-3-(1-methylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 126610561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).