5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid

C12H16N4O3S2 — CID 28914672

IUPAC5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
SMILESCC(C)SCc1nnc(SCc2ccc(C(=O)O)o2)n1N
InChIInChI=1S/C12H16N4O3S2/c1-7(2)20-6-10-14-15-12(16(10)13)21-5-8-3-4-9(19-8)11(17)18/h3-4,7H,5-6,13H2,1-2H3,(H,17,18)
InChIKeyVWSUEJNQLLFHKH-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.22
Rot. Bonds7

About 5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid

5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 28914672) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
PubChem CID28914672
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC Name5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
SMILESCC(C)SCc1nnc(SCc2ccc(C(=O)O)o2)n1N
InChIInChI=1S/C12H16N4O3S2/c1-7(2)20-6-10-14-15-12(16(10)13)21-5-8-3-4-9(19-8)11(17)18/h3-4,7H,5-6,13H2,1-2H3,(H,17,18)
InChIKeyVWSUEJNQLLFHKH-UHFFFAOYSA-N
XLogP2.22
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28915041
5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 63313944
5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 63314775
methyl 5-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7413654
5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 28914619
5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 22680377
3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine
CID 28915821
4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 28913977
5-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 55213514
5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992888
5-(2-aminobutylsulfanylmethyl)furan-2-carboxylic acid
CID 66230278
5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 28914515

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid (CID 28914672) is 5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid is CC(C)SCc1nnc(SCc2ccc(C(=O)O)o2)n1N.
What is the InChIKey of 5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is VWSUEJNQLLFHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S2/c1-7(2)20-6-10-14-15-12(16(10)13)21-5-8-3-4-9(19-8)11(17)18/h3-4,7H,5-6,13H2,1-2H3,(H,17,18).
What are the key properties of 5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid?
5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 328.42 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 28914672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).