4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole

C15H14N4O3S — CID 51302426

IUPAC4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
SMILESCC(Sc1nncn1Cc1ccco1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O3S/c1-11(12-4-2-5-13(8-12)19(20)21)23-15-17-16-10-18(15)9-14-6-3-7-22-14/h2-8,10-11H,9H2,1H3
InChIKeyBHUIDOUJZASSML-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.68
Rot. Bonds6

About 4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole

4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole (PubChem CID 51302426) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
PubChem CID51302426
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
SMILESCC(Sc1nncn1Cc1ccco1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O3S/c1-11(12-4-2-5-13(8-12)19(20)21)23-15-17-16-10-18(15)9-14-6-3-7-22-14/h2-8,10-11H,9H2,1H3
InChIKeyBHUIDOUJZASSML-UHFFFAOYSA-N
XLogP3.68
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
3-[1-(4-fluorophenyl)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 47016770
N-(2-chloro-4-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18283079
(2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51645623
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 55485114
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 30096126
2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 18091401
2-[1-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 55481991
5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
CID 40855787
N-ethyl-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 51300392
(2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 30096086

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole (CID 51302426) is 4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole is CC(Sc1nncn1Cc1ccco1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is BHUIDOUJZASSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-11(12-4-2-5-13(8-12)19(20)21)23-15-17-16-10-18(15)9-14-6-3-7-22-14/h2-8,10-11H,9H2,1H3.
What are the key properties of 4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole?
4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 330.37 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 51302426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).