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

C10H11N6O2S- — CID 7555737

IUPAC2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
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)/p-1
InChIKeyJTWQUPUVASOTIZ-UHFFFAOYSA-M
MW279.31 g/mol
LogP-1.29
Rot. Bonds4

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

2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7555737) has the molecular formula C10H11N6O2S- and a molecular weight of 279.31 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]acetate.

Molecular Properties

Compound Name2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7555737
Molecular FormulaC10H11N6O2S-
Molecular Weight279.31 g/mol
Exact Mass279.07
IUPAC Name2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
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)/p-1
InChIKeyJTWQUPUVASOTIZ-UHFFFAOYSA-M
XLogP-1.29
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]acetate?
The IUPAC name of 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7555737) is 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
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]acetate?
The canonical SMILES for 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate 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]acetate?
The InChIKey is JTWQUPUVASOTIZ-UHFFFAOYSA-M. 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)/p-1.
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]acetate?
2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 279.31 g/mol, XLogP of -1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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]acetate is sourced from PubChem (CID 7555737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).