3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione

C9H10N4OS — CID 848005

IUPAC3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1N=Cc1ccco1
InChIInChI=1S/C9H10N4OS/c1-2-8-11-12-9(15)13(8)10-6-7-4-3-5-14-7/h3-6H,2H2,1H3,(H,12,15)
InChIKeyDPNXKQAHRFPKPW-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.98
Rot. Bonds3

About 3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione

3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione (PubChem CID 848005) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
PubChem CID848005
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1N=Cc1ccco1
InChIInChI=1S/C9H10N4OS/c1-2-8-11-12-9(15)13(8)10-6-7-4-3-5-14-7/h3-6H,2H2,1H3,(H,12,15)
InChIKeyDPNXKQAHRFPKPW-UHFFFAOYSA-N
XLogP1.98
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
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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Related Compounds

4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
CID 2728541
4-(furan-2-ylmethylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 687665
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 951169
4-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6862908
4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390403
3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858506
3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 882466
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(furan-2-yl)methanimine
CID 110521878
4-[(Z)-(2-bromophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 5398593
3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950712
4-[(3,4-dichlorophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 731429
3-ethyl-4-[(Z)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5452239

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione (CID 848005) is 3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1N=Cc1ccco1.
What is the InChIKey of 3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
The InChIKey is DPNXKQAHRFPKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-2-8-11-12-9(15)13(8)10-6-7-4-3-5-14-7/h3-6H,2H2,1H3,(H,12,15).
What are the key properties of 3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione?
3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione has a molecular weight of 222.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 848005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).