3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C15H14N4OS — CID 135495594

IUPAC3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C15H14N4OS/c1-2-14-17-18-15(21)19(14)16-9-12-11-6-4-3-5-10(11)7-8-13(12)20/h3-9,20H,2H2,1H3,(H,18,21)/b16-9+
InChIKeyDUEHNKZCVPVGRR-CXUHLZMHSA-N
MW298.37 g/mol
LogP3.24
Rot. Bonds3

About 3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135495594) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135495594
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C15H14N4OS/c1-2-14-17-18-15(21)19(14)16-9-12-11-6-4-3-5-10(11)7-8-13(12)20/h3-9,20H,2H2,1H3,(H,18,21)/b16-9+
InChIKeyDUEHNKZCVPVGRR-CXUHLZMHSA-N
XLogP3.24
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135495594) is 3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DUEHNKZCVPVGRR-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-2-14-17-18-15(21)19(14)16-9-12-11-6-4-3-5-10(11)7-8-13(12)20/h3-9,20H,2H2,1H3,(H,18,21)/b16-9+.
What are the key properties of 3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 298.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135495594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).