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

C16H14N3O3S- — CID 6928276

IUPAC3-methyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCc1cc(CSc2nnc(-c3ccccc3)n2C)oc1C(=O)[O-]
InChIInChI=1S/C16H15N3O3S/c1-10-8-12(22-13(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)/p-1
InChIKeySCTQLFCJBIKFCL-UHFFFAOYSA-M
MW328.37 g/mol
LogP2.04
Rot. Bonds5

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

3-methyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 6928276) has the molecular formula C16H14N3O3S- and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-methyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Name3-methyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID6928276
Molecular FormulaC16H14N3O3S-
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name3-methyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCc1cc(CSc2nnc(-c3ccccc3)n2C)oc1C(=O)[O-]
InChIInChI=1S/C16H15N3O3S/c1-10-8-12(22-13(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)/p-1
InChIKeySCTQLFCJBIKFCL-UHFFFAOYSA-M
XLogP2.04
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-methyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 778140
methyl 5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 112818634
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
5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylfuran-2-carbohydrazide
CID 63589938
2-(2-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656440
1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27249265
5-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 8950679
1-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895410
4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7895696
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
2-(4-bromophenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 16541594
3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one
CID 9422192

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of 3-methyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 6928276) is 3-methyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for 3-methyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for 3-methyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is Cc1cc(CSc2nnc(-c3ccccc3)n2C)oc1C(=O)[O-].
What is the InChIKey of 3-methyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is SCTQLFCJBIKFCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15N3O3S/c1-10-8-12(22-13(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)/p-1.
What are the key properties of 3-methyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
3-methyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 6928276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).