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

C16H15N3O3S — CID 778140

IUPAC5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C16H15N3O3S/c1-10-12(8-13(22-10)15(20)21)9-23-16-18-17-14(19(16)2)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyYNTCXSUZMHEOLF-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.37
Rot. Bonds5

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

5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 778140) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID778140
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C16H15N3O3S/c1-10-12(8-13(22-10)15(20)21)9-23-16-18-17-14(19(16)2)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyYNTCXSUZMHEOLF-UHFFFAOYSA-N
XLogP3.37
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
3-methyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 6928276
1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2087960
1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633354
5-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 8950679
4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7895696
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole
CID 684975
1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27249265
4-[(3-amino-2-methylphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79143661
1-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895410
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4764221

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid (CID 778140) is 5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSc1nnc(-c2ccccc2)n1C.
What is the InChIKey of 5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is YNTCXSUZMHEOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-12(8-13(22-10)15(20)21)9-23-16-18-17-14(19(16)2)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid?
5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 778140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).