3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole

C20H19N5O2S — CID 57475390

IUPAC3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCCn1c(Cc2c[nH]c3ccccc23)nnc1SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N5O2S/c1-2-24-19(11-15-12-21-17-9-5-4-8-16(15)17)22-23-20(24)28-13-14-7-3-6-10-18(14)25(26)27/h3-10,12,21H,2,11,13H2,1H3
InChIKeyOEEOQHRWDRRUFD-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.57
Rot. Bonds7

About 3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole

3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 57475390) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID57475390
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCCn1c(Cc2c[nH]c3ccccc23)nnc1SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N5O2S/c1-2-24-19(11-15-12-21-17-9-5-4-8-16(15)17)22-23-20(24)28-13-14-7-3-6-10-18(14)25(26)27/h3-10,12,21H,2,11,13H2,1H3
InChIKeyOEEOQHRWDRRUFD-UHFFFAOYSA-N
XLogP4.57
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 57475390) is 3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is CCn1c(Cc2c[nH]c3ccccc23)nnc1SCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is OEEOQHRWDRRUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-2-24-19(11-15-12-21-17-9-5-4-8-16(15)17)22-23-20(24)28-13-14-7-3-6-10-18(14)25(26)27/h3-10,12,21H,2,11,13H2,1H3.
What are the key properties of 3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 393.47 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 57475390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).