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

C11H18N4O2S — CID 64920712

IUPAC2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCC(n2c(N)nnc2SCC(=O)O)C1C
InChIInChI=1S/C11H18N4O2S/c1-6-3-4-8(7(6)2)15-10(12)13-14-11(15)18-5-9(16)17/h6-8H,3-5H2,1-2H3,(H2,12,13)(H,16,17)
InChIKeyYPWXJOZQXOVOSL-UHFFFAOYSA-N
MW270.36 g/mol
LogP1.64
Rot. Bonds4

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

2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64920712) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64920712
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCC(n2c(N)nnc2SCC(=O)O)C1C
InChIInChI=1S/C11H18N4O2S/c1-6-3-4-8(7(6)2)15-10(12)13-14-11(15)18-5-9(16)17/h6-8H,3-5H2,1-2H3,(H2,12,13)(H,16,17)
InChIKeyYPWXJOZQXOVOSL-UHFFFAOYSA-N
XLogP1.64
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572406
2-[[5-amino-4-(2,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573271
2-[[5-amino-4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573919
2-[[5-amino-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 80732615
2-[[5-amino-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103064922
2-[[5-ethyl-4-(3-ethyl-2-methylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64916827
2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024241
2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64741336
2-[[4-(2-methylcyclopropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62409577
2-[[4-(2-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62409392
2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573709
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 25473323

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64920712) is 2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1CCC(n2c(N)nnc2SCC(=O)O)C1C.
What is the InChIKey of 2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YPWXJOZQXOVOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-6-3-4-8(7(6)2)15-10(12)13-14-11(15)18-5-9(16)17/h6-8H,3-5H2,1-2H3,(H2,12,13)(H,16,17).
What are the key properties of 2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 270.36 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64920712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).