3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C18H14N6O2S — CID 24795582

IUPAC3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(/C=N/n2c(Cc3c[nH]c4ccccc34)n[nH]c2=S)cc1
InChIInChI=1S/C18H14N6O2S/c25-24(26)14-7-5-12(6-8-14)10-20-23-17(21-22-18(23)27)9-13-11-19-16-4-2-1-3-15(13)16/h1-8,10-11,19H,9H2,(H,22,27)/b20-10+
InChIKeyRVXVSOOTCMKXEA-KEBDBYFISA-N
MW378.42 g/mol
LogP3.80
Rot. Bonds5

About 3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 24795582) has the molecular formula C18H14N6O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID24795582
Molecular FormulaC18H14N6O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(/C=N/n2c(Cc3c[nH]c4ccccc34)n[nH]c2=S)cc1
InChIInChI=1S/C18H14N6O2S/c25-24(26)14-7-5-12(6-8-14)10-20-23-17(21-22-18(23)27)9-13-11-19-16-4-2-1-3-15(13)16/h1-8,10-11,19H,9H2,(H,22,27)/b20-10+
InChIKeyRVXVSOOTCMKXEA-KEBDBYFISA-N
XLogP3.80
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 24795582) is 3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(/C=N/n2c(Cc3c[nH]c4ccccc34)n[nH]c2=S)cc1.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is RVXVSOOTCMKXEA-KEBDBYFISA-N. The full InChI is InChI=1S/C18H14N6O2S/c25-24(26)14-7-5-12(6-8-14)10-20-23-17(21-22-18(23)27)9-13-11-19-16-4-2-1-3-15(13)16/h1-8,10-11,19H,9H2,(H,22,27)/b20-10+.
What are the key properties of 3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 378.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 24795582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).