2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H13N5O2S — CID 54958823

IUPAC2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(Cn1ccnc1)n1cnnc1SCC(=O)O
InChIInChI=1S/C10H13N5O2S/c1-8(4-14-3-2-11-6-14)15-7-12-13-10(15)18-5-9(16)17/h2-3,6-8H,4-5H2,1H3,(H,16,17)
InChIKeyQVZVOZNDPQZSBE-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.91
Rot. Bonds6

About 2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 54958823) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID54958823
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(Cn1ccnc1)n1cnnc1SCC(=O)O
InChIInChI=1S/C10H13N5O2S/c1-8(4-14-3-2-11-6-14)15-7-12-13-10(15)18-5-9(16)17/h2-3,6-8H,4-5H2,1H3,(H,16,17)
InChIKeyQVZVOZNDPQZSBE-UHFFFAOYSA-N
XLogP0.91
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 54958823) is 2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(Cn1ccnc1)n1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QVZVOZNDPQZSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-8(4-14-3-2-11-6-14)15-7-12-13-10(15)18-5-9(16)17/h2-3,6-8H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 267.31 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 54958823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).