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

C10H17N5O2S — CID 64572209

IUPAC2-[[5-amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1CCN1CCCC1
InChIInChI=1S/C10H17N5O2S/c11-9-12-13-10(18-7-8(16)17)15(9)6-5-14-3-1-2-4-14/h1-7H2,(H2,11,12)(H,16,17)
InChIKeyDJZHBXNFISSHHS-UHFFFAOYSA-N
MW271.35 g/mol
LogP0.13
Rot. Bonds6

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

2-[[5-amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64572209) has the molecular formula C10H17N5O2S and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-[[5-amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64572209
Molecular FormulaC10H17N5O2S
Molecular Weight271.35 g/mol
Exact Mass271.11
IUPAC Name2-[[5-amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNc1nnc(SCC(=O)O)n1CCN1CCCC1
InChIInChI=1S/C10H17N5O2S/c11-9-12-13-10(18-7-8(16)17)15(9)6-5-14-3-1-2-4-14/h1-7H2,(H2,11,12)(H,16,17)
InChIKeyDJZHBXNFISSHHS-UHFFFAOYSA-N
XLogP0.13
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64572209) is 2-[[5-amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Nc1nnc(SCC(=O)O)n1CCN1CCCC1.
What is the InChIKey of 2-[[5-amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DJZHBXNFISSHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2S/c11-9-12-13-10(18-7-8(16)17)15(9)6-5-14-3-1-2-4-14/h1-7H2,(H2,11,12)(H,16,17).
What are the key properties of 2-[[5-amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 271.35 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64572209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).