methyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate

C15H13N3O3S — CID 2669729

IUPACmethyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2n[nH]c(-c3ccccc3)n2)o1
InChIInChI=1S/C15H13N3O3S/c1-20-14(19)12-8-7-11(21-12)9-22-15-16-13(17-18-15)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,17,18)
InChIKeyRQIPOWXXTLOSSW-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.14
Rot. Bonds5

About methyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 2669729) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID2669729
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Namemethyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2n[nH]c(-c3ccccc3)n2)o1
InChIInChI=1S/C15H13N3O3S/c1-20-14(19)12-8-7-11(21-12)9-22-15-16-13(17-18-15)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,17,18)
InChIKeyRQIPOWXXTLOSSW-UHFFFAOYSA-N
XLogP3.14
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 2669729) is methyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2n[nH]c(-c3ccccc3)n2)o1.
What is the InChIKey of methyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is RQIPOWXXTLOSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-20-14(19)12-8-7-11(21-12)9-22-15-16-13(17-18-15)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,17,18).
What are the key properties of methyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2669729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).