5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole

C13H9N5O2S2 — CID 157377380

IUPAC5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole
SMILESc1coc(C2=NN=C(SSc3n[nH]c(-c4ccco4)n3)C2)c1
InChIInChI=1S/C13H9N5O2S2/c1-3-9(19-5-1)8-7-11(16-15-8)21-22-13-14-12(17-18-13)10-4-2-6-20-10/h1-6H,7H2,(H,14,17,18)
InChIKeyBKMBEHVQSYPNOO-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.60
Rot. Bonds4

About 5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole

5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole (PubChem CID 157377380) has the molecular formula C13H9N5O2S2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole
PubChem CID157377380
Molecular FormulaC13H9N5O2S2
Molecular Weight331.38 g/mol
Exact Mass331.02
IUPAC Name5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole
SMILESc1coc(C2=NN=C(SSc3n[nH]c(-c4ccco4)n3)C2)c1
InChIInChI=1S/C13H9N5O2S2/c1-3-9(19-5-1)8-7-11(16-15-8)21-22-13-14-12(17-18-13)10-4-2-6-20-10/h1-6H,7H2,(H,14,17,18)
InChIKeyBKMBEHVQSYPNOO-UHFFFAOYSA-N
XLogP3.60
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole with MolForge

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Related Compounds

3-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole
CID 735682
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-1H-1,2,4-triazole
CID 166205590
5-(furan-2-yl)-N,N-dimethyl-1H-1,2,4-triazol-3-amine
CID 130005940
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 154796953
4-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 6957718
3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71006069
5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole
CID 2748790
2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]isoindole-1,3-dione
CID 975179
N-ethyl-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine
CID 131024964
ethane;5-(furan-2-yl)-3-[3-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 144664757
2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]phenol
CID 135449034
(3aS,7aS)-2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 899239

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole (CID 157377380) is 5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole is c1coc(C2=NN=C(SSc3n[nH]c(-c4ccco4)n3)C2)c1.
What is the InChIKey of 5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
The InChIKey is BKMBEHVQSYPNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2S2/c1-3-9(19-5-1)8-7-11(16-15-8)21-22-13-14-12(17-18-13)10-4-2-6-20-10/h1-6H,7H2,(H,14,17,18).
What are the key properties of 5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole?
5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole has a molecular weight of 331.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-3-[[5-(furan-2-yl)-4H-pyrazol-3-yl]disulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 157377380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).