2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C9H15N3O3S — CID 115392786

IUPAC2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1[C@H](C)O
InChIInChI=1S/C9H15N3O3S/c1-3-4-12-8(6(2)13)10-11-9(12)16-5-7(14)15/h6,13H,3-5H2,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyUDLMDPDEAHZMJY-LURJTMIESA-N
MW245.30 g/mol
LogP0.92
Rot. Bonds6

About 2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392786) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392786
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1[C@H](C)O
InChIInChI=1S/C9H15N3O3S/c1-3-4-12-8(6(2)13)10-11-9(12)16-5-7(14)15/h6,13H,3-5H2,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyUDLMDPDEAHZMJY-LURJTMIESA-N
XLogP0.92
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(1S)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393003
2-[(4-octyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569089
2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 654957
2-[[5-propan-2-yl-4-(3-propoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82943754
2-[[4-ethyl-5-(3-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392567
2-[[4-[2-(dimethylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074361
2-[[5-propan-2-yl-4-(2-pyrazol-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61460794
2-[[4-(2-carbamoyloxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83203424
2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816843
2-[[5-(2,2-dimethylpropyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300786
2-[[4-(2-cyclopentylethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60920061
2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074632

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392786) is 2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCn1c(SCC(=O)O)nnc1[C@H](C)O.
What is the InChIKey of 2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UDLMDPDEAHZMJY-LURJTMIESA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-3-4-12-8(6(2)13)10-11-9(12)16-5-7(14)15/h6,13H,3-5H2,1-2H3,(H,14,15)/t6-/m0/s1.
What are the key properties of 2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 245.30 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1S)-1-hydroxyethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).