methyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate

C20H18N6O4S — CID 71834204

IUPACmethyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(CSc2nncn2N=Cc2ccc(COc3ccccc3)o2)n1
InChIInChI=1S/C20H18N6O4S/c1-28-19(27)18-9-10-25(24-18)14-31-20-23-21-13-26(20)22-11-16-7-8-17(30-16)12-29-15-5-3-2-4-6-15/h2-11,13H,12,14H2,1H3
InChIKeyWFDZRSPNCBDHSL-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.07
Rot. Bonds9

About methyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate

methyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate (PubChem CID 71834204) has the molecular formula C20H18N6O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is methyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate
PubChem CID71834204
Molecular FormulaC20H18N6O4S
Molecular Weight438.47 g/mol
Exact Mass438.11
IUPAC Namemethyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(CSc2nncn2N=Cc2ccc(COc3ccccc3)o2)n1
InChIInChI=1S/C20H18N6O4S/c1-28-19(27)18-9-10-25(24-18)14-31-20-23-21-13-26(20)22-11-16-7-8-17(30-16)12-29-15-5-3-2-4-6-15/h2-11,13H,12,14H2,1H3
InChIKeyWFDZRSPNCBDHSL-UHFFFAOYSA-N
XLogP3.07
TPSA109.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate (CID 71834204) is methyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate is COC(=O)c1ccn(CSc2nncn2N=Cc2ccc(COc3ccccc3)o2)n1.
What is the InChIKey of methyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate?
The InChIKey is WFDZRSPNCBDHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4S/c1-28-19(27)18-9-10-25(24-18)14-31-20-23-21-13-26(20)22-11-16-7-8-17(30-16)12-29-15-5-3-2-4-6-15/h2-11,13H,12,14H2,1H3.
What are the key properties of methyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate?
methyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate has a molecular weight of 438.47 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[[5-(phenoxymethyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 71834204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).