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

C11H14N4O3S — CID 63313944

IUPAC5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
SMILESCCn1c(CN)nnc1SCc1ccc(C(=O)O)o1
InChIInChI=1S/C11H14N4O3S/c1-2-15-9(5-12)13-14-11(15)19-6-7-3-4-8(18-7)10(16)17/h3-4H,2,5-6,12H2,1H3,(H,16,17)
InChIKeyQMOCJGJQCCYCAX-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.34
Rot. Bonds6

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

5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 63313944) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
PubChem CID63313944
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
SMILESCCn1c(CN)nnc1SCc1ccc(C(=O)O)o1
InChIInChI=1S/C11H14N4O3S/c1-2-15-9(5-12)13-14-11(15)19-6-7-3-4-8(18-7)10(16)17/h3-4H,2,5-6,12H2,1H3,(H,16,17)
InChIKeyQMOCJGJQCCYCAX-UHFFFAOYSA-N
XLogP1.34
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 63314775
5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 28914672
[4-ethyl-5-(1,2-oxazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313232
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 63313409
5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 28914619
[5-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 79256281
[5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 107306664
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 103046802
3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 113372569
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 63313443
[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313774

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid (CID 63313944) is 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid is CCn1c(CN)nnc1SCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is QMOCJGJQCCYCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-2-15-9(5-12)13-14-11(15)19-6-7-3-4-8(18-7)10(16)17/h3-4H,2,5-6,12H2,1H3,(H,16,17).
What are the key properties of 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid?
5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 63313944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).