2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H12N6O2S — CID 4908910

IUPAC2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNn1c(SCC(=O)O)nnc1-c1n[nH]c2c1CCC2
InChIInChI=1S/C10H12N6O2S/c11-16-9(14-15-10(16)19-4-7(17)18)8-5-2-1-3-6(5)12-13-8/h1-4,11H2,(H,12,13)(H,17,18)
InChIKeyJTWQUPUVASOTIZ-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.05
Rot. Bonds4

About 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 4908910) has the molecular formula C10H12N6O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID4908910
Molecular FormulaC10H12N6O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Name2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNn1c(SCC(=O)O)nnc1-c1n[nH]c2c1CCC2
InChIInChI=1S/C10H12N6O2S/c11-16-9(14-15-10(16)19-4-7(17)18)8-5-2-1-3-6(5)12-13-8/h1-4,11H2,(H,12,13)(H,17,18)
InChIKeyJTWQUPUVASOTIZ-UHFFFAOYSA-N
XLogP0.05
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 4908910) is 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nn1c(SCC(=O)O)nnc1-c1n[nH]c2c1CCC2.
What is the InChIKey of 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JTWQUPUVASOTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2S/c11-16-9(14-15-10(16)19-4-7(17)18)8-5-2-1-3-6(5)12-13-8/h1-4,11H2,(H,12,13)(H,17,18).
What are the key properties of 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 280.31 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 4908910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).