1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide

C17H14N4O3S — CID 71006728

IUPAC1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide
SMILESO=Cn1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1ccoc1
InChIInChI=1S/C17H14N4O3S/c22-11-21-14(12-6-9-24-10-12)19-20-16(21)25-17(7-8-17)15(23)18-13-4-2-1-3-5-13/h1-6,9-11H,7-8H2,(H,18,23)
InChIKeyKFPQDUUAQYARDI-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.84
Rot. Bonds6

About 1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide

1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide (PubChem CID 71006728) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide
PubChem CID71006728
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide
SMILESO=Cn1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1ccoc1
InChIInChI=1S/C17H14N4O3S/c22-11-21-14(12-6-9-24-10-12)19-20-16(21)25-17(7-8-17)15(23)18-13-4-2-1-3-5-13/h1-6,9-11H,7-8H2,(H,18,23)
InChIKeyKFPQDUUAQYARDI-UHFFFAOYSA-N
XLogP2.84
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide?
The IUPAC name of 1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide (CID 71006728) is 1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide is O=Cn1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1ccoc1.
What is the InChIKey of 1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide?
The InChIKey is KFPQDUUAQYARDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-11-21-14(12-6-9-24-10-12)19-20-16(21)25-17(7-8-17)15(23)18-13-4-2-1-3-5-13/h1-6,9-11H,7-8H2,(H,18,23).
What are the key properties of 1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide?
1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide has a molecular weight of 354.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 71006728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).