2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C16H20N4O2S — CID 95229034

IUPAC2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCC[C@@H](c2nnc(SCC(=O)O)n2-c2ccccc2)C1
InChIInChI=1S/C16H20N4O2S/c1-19-9-5-6-12(10-19)15-17-18-16(23-11-14(21)22)20(15)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyBSYPQDRUIYYLQS-GFCCVEGCSA-N
MW332.43 g/mol
LogP2.25
Rot. Bonds5

About 2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 95229034) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID95229034
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN1CCC[C@@H](c2nnc(SCC(=O)O)n2-c2ccccc2)C1
InChIInChI=1S/C16H20N4O2S/c1-19-9-5-6-12(10-19)15-17-18-16(23-11-14(21)22)20(15)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyBSYPQDRUIYYLQS-GFCCVEGCSA-N
XLogP2.25
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2637094
2-[[5-cyclopropyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075190
2-[[5-(cyclohexylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91484468
N-(cyclopropylmethyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31167035
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2086175
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2542713
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1039930
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 2085678
2-[[5-cyclopropyl-4-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43543912
2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 21373848
2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61221298

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 95229034) is 2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN1CCC[C@@H](c2nnc(SCC(=O)O)n2-c2ccccc2)C1.
What is the InChIKey of 2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BSYPQDRUIYYLQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-19-9-5-6-12(10-19)15-17-18-16(23-11-14(21)22)20(15)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,21,22)/t12-/m1/s1.
What are the key properties of 2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 332.43 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 95229034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).