4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

C15H13N7S — CID 135630551

IUPAC4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/c2c[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C15H13N7S/c1-9-6-13(19-18-9)14-20-21-15(23)22(14)17-8-10-7-16-12-5-3-2-4-11(10)12/h2-8,16H,1H3,(H,18,19)(H,21,23)/b17-8+
InChIKeyXZKOWGCJXZGGCW-CAOOACKPSA-N
MW323.39 g/mol
LogP3.00
Rot. Bonds3

About 4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 135630551) has the molecular formula C15H13N7S and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID135630551
Molecular FormulaC15H13N7S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Name4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/c2c[nH]c3ccccc23)n[nH]1
InChIInChI=1S/C15H13N7S/c1-9-6-13(19-18-9)14-20-21-15(23)22(14)17-8-10-7-16-12-5-3-2-4-11(10)12/h2-8,16H,1H3,(H,18,19)(H,21,23)/b17-8+
InChIKeyXZKOWGCJXZGGCW-CAOOACKPSA-N
XLogP3.00
TPSA90.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 135630551) is 4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2/N=C/c2c[nH]c3ccccc23)n[nH]1.
What is the InChIKey of 4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XZKOWGCJXZGGCW-CAOOACKPSA-N. The full InChI is InChI=1S/C15H13N7S/c1-9-6-13(19-18-9)14-20-21-15(23)22(14)17-8-10-7-16-12-5-3-2-4-11(10)12/h2-8,16H,1H3,(H,18,19)(H,21,23)/b17-8+.
What are the key properties of 4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 323.39 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1H-indol-3-ylmethylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).