4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione

C18H19N5O2S2 — CID 51943012

IUPAC4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
SMILESC[C@@H]1Cc2cc([N+](=O)[O-])ccc2N1Cn1nc(Cc2cccs2)n(C)c1=S
InChIInChI=1S/C18H19N5O2S2/c1-12-8-13-9-14(23(24)25)5-6-16(13)21(12)11-22-18(26)20(2)17(19-22)10-15-4-3-7-27-15/h3-7,9,12H,8,10-11H2,1-2H3/t12-/m1/s1
InChIKeyGSDSTEXTGLLDRY-GFCCVEGCSA-N
MW401.52 g/mol
LogP3.92
Rot. Bonds5

About 4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione

4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 51943012) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID51943012
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Name4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
SMILESC[C@@H]1Cc2cc([N+](=O)[O-])ccc2N1Cn1nc(Cc2cccs2)n(C)c1=S
InChIInChI=1S/C18H19N5O2S2/c1-12-8-13-9-14(23(24)25)5-6-16(13)21(12)11-22-18(26)20(2)17(19-22)10-15-4-3-7-27-15/h3-7,9,12H,8,10-11H2,1-2H3/t12-/m1/s1
InChIKeyGSDSTEXTGLLDRY-GFCCVEGCSA-N
XLogP3.92
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione (CID 51943012) is 4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione is C[C@@H]1Cc2cc([N+](=O)[O-])ccc2N1Cn1nc(Cc2cccs2)n(C)c1=S.
What is the InChIKey of 4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is GSDSTEXTGLLDRY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-12-8-13-9-14(23(24)25)5-6-16(13)21(12)11-22-18(26)20(2)17(19-22)10-15-4-3-7-27-15/h3-7,9,12H,8,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione?
4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 401.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 51943012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).