2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C18H14N6O4S — CID 18577134

IUPAC2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N6O4S/c25-16(19-13-5-7-14(8-6-13)24(26)27)12-29-18-21-20-17(15-4-3-11-28-15)23(18)22-9-1-2-10-22/h1-11H,12H2,(H,19,25)
InChIKeyNDTGFUUFICWLJE-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.29
Rot. Bonds7

About 2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 18577134) has the molecular formula C18H14N6O4S and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID18577134
Molecular FormulaC18H14N6O4S
Molecular Weight410.42 g/mol
Exact Mass410.08
IUPAC Name2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N6O4S/c25-16(19-13-5-7-14(8-6-13)24(26)27)12-29-18-21-20-17(15-4-3-11-28-15)23(18)22-9-1-2-10-22/h1-11H,12H2,(H,19,25)
InChIKeyNDTGFUUFICWLJE-UHFFFAOYSA-N
XLogP3.29
TPSA121.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 18577134) is 2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is O=C(CSc1nnc(-c2ccco2)n1-n1cccc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is NDTGFUUFICWLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O4S/c25-16(19-13-5-7-14(8-6-13)24(26)27)12-29-18-21-20-17(15-4-3-11-28-15)23(18)22-9-1-2-10-22/h1-11H,12H2,(H,19,25).
What are the key properties of 2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 410.42 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 18577134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).