N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide

C15H13N5O4S — CID 3668984

IUPACN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide
SMILESCc1nnc(SCc2ccccc2)n1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H13N5O4S/c1-10-16-17-15(25-9-11-5-3-2-4-6-11)19(10)18-14(21)12-7-8-13(24-12)20(22)23/h2-8H,9H2,1H3,(H,18,21)
InChIKeyZDQBOLFKGWSWQL-UHFFFAOYSA-N
MW359.37 g/mol
LogP2.76
Rot. Bonds6

About N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide

N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide (PubChem CID 3668984) has the molecular formula C15H13N5O4S and a molecular weight of 359.37 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide
PubChem CID3668984
Molecular FormulaC15H13N5O4S
Molecular Weight359.37 g/mol
Exact Mass359.07
IUPAC NameN-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide
SMILESCc1nnc(SCc2ccccc2)n1NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H13N5O4S/c1-10-16-17-15(25-9-11-5-3-2-4-6-11)19(10)18-14(21)12-7-8-13(24-12)20(22)23/h2-8H,9H2,1H3,(H,18,21)
InChIKeyZDQBOLFKGWSWQL-UHFFFAOYSA-N
XLogP2.76
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide (CID 3668984) is N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide is Cc1nnc(SCc2ccccc2)n1NC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is ZDQBOLFKGWSWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4S/c1-10-16-17-15(25-9-11-5-3-2-4-6-11)19(10)18-14(21)12-7-8-13(24-12)20(22)23/h2-8H,9H2,1H3,(H,18,21).
What are the key properties of N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide?
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 359.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 3668984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).