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

C16H13N5O3S — CID 6863205

IUPAC4-[(E)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C16H13N5O3S/c22-21(23)13-6-4-5-12(9-13)10-17-20-15(18-19-16(20)25)11-24-14-7-2-1-3-8-14/h1-10H,11H2,(H,19,25)/b17-10+
InChIKeyATFCBSDGKGRTCO-LICLKQGHSA-N
MW355.38 g/mol
LogP3.31
Rot. Bonds6

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

4-[(E)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6863205) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-[(E)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID6863205
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name4-[(E)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C16H13N5O3S/c22-21(23)13-6-4-5-12(9-13)10-17-20-15(18-19-16(20)25)11-24-14-7-2-1-3-8-14/h1-10H,11H2,(H,19,25)/b17-10+
InChIKeyATFCBSDGKGRTCO-LICLKQGHSA-N
XLogP3.31
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[(E)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 6863205) is 4-[(E)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cccc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)c1.
What is the InChIKey of 4-[(E)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ATFCBSDGKGRTCO-LICLKQGHSA-N. The full InChI is InChI=1S/C16H13N5O3S/c22-21(23)13-6-4-5-12(9-13)10-17-20-15(18-19-16(20)25)11-24-14-7-2-1-3-8-14/h1-10H,11H2,(H,19,25)/b17-10+.
What are the key properties of 4-[(E)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 355.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6863205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).