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

C15H13N3O3S — CID 726061

IUPAC3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCn1c(SCc2ccoc2C(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C15H13N3O3S/c1-18-13(10-5-3-2-4-6-10)16-17-15(18)22-9-11-7-8-21-12(11)14(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyALDIJTXOBSZCOS-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.07
Rot. Bonds5

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

3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 726061) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID726061
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCn1c(SCc2ccoc2C(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C15H13N3O3S/c1-18-13(10-5-3-2-4-6-10)16-17-15(18)22-9-11-7-8-21-12(11)14(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeyALDIJTXOBSZCOS-UHFFFAOYSA-N
XLogP3.07
TPSA81.15 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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid (CID 726061) is 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid is Cn1c(SCc2ccoc2C(=O)O)nnc1-c1ccccc1.
What is the InChIKey of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is ALDIJTXOBSZCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-18-13(10-5-3-2-4-6-10)16-17-15(18)22-9-11-7-8-21-12(11)14(19)20/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 726061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).