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

C11H14N6O2S — CID 4904941

IUPACmethyl 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2n[nH]c3c2CCC3)n1N
InChIInChI=1S/C11H14N6O2S/c1-19-8(18)5-20-11-16-15-10(17(11)12)9-6-3-2-4-7(6)13-14-9/h2-5,12H2,1H3,(H,13,14)
InChIKeyCIDQVMBCVZPQKC-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.14
Rot. Bonds4

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

methyl 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 4904941) has the molecular formula C11H14N6O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is methyl 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID4904941
Molecular FormulaC11H14N6O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Namemethyl 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2n[nH]c3c2CCC3)n1N
InChIInChI=1S/C11H14N6O2S/c1-19-8(18)5-20-11-16-15-10(17(11)12)9-6-3-2-4-7(6)13-14-9/h2-5,12H2,1H3,(H,13,14)
InChIKeyCIDQVMBCVZPQKC-UHFFFAOYSA-N
XLogP0.14
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 4904941) is methyl 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 methyl 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 methyl 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2n[nH]c3c2CCC3)n1N.
What is the InChIKey of methyl 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CIDQVMBCVZPQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2S/c1-19-8(18)5-20-11-16-15-10(17(11)12)9-6-3-2-4-7(6)13-14-9/h2-5,12H2,1H3,(H,13,14).
What are the key properties of methyl 2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 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 294.34 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 4904941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).