2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C9H14N4O2S2 — CID 107298393

IUPAC2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1CC1CCSC1
InChIInChI=1S/C9H14N4O2S2/c10-8-11-12-9(17-5-7(14)15)13(8)3-6-1-2-16-4-6/h6H,1-5H2,(H2,10,11)(H,14,15)
InChIKeyFOPOHWOVFFLFFL-UHFFFAOYSA-N
MW274.37 g/mol
LogP0.79
Rot. Bonds5

About 2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 107298393) has the molecular formula C9H14N4O2S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID107298393
Molecular FormulaC9H14N4O2S2
Molecular Weight274.37 g/mol
Exact Mass274.06
IUPAC Name2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1CC1CCSC1
InChIInChI=1S/C9H14N4O2S2/c10-8-11-12-9(17-5-7(14)15)13(8)3-6-1-2-16-4-6/h6H,1-5H2,(H2,10,11)(H,14,15)
InChIKeyFOPOHWOVFFLFFL-UHFFFAOYSA-N
XLogP0.79
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-ethyl-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107297076
2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103064922
2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572620
2-[[5-amino-4-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114137858
2-[3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 107297120
2-[[5-amino-4-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573073
2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 107297122
2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 107297137
2-[[5-amino-4-[2-(cyclopropylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572002
2-[[5-amino-4-(3-amino-3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571573
2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371224
2-[[4-ethyl-5-[methyl(thiolan-3-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645753

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 107298393) is 2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nc1nnc(SCC(=O)O)n1CC1CCSC1.
What is the InChIKey of 2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FOPOHWOVFFLFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S2/c10-8-11-12-9(17-5-7(14)15)13(8)3-6-1-2-16-4-6/h6H,1-5H2,(H2,10,11)(H,14,15).
What are the key properties of 2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 274.37 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(thiolan-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107298393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).