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

C17H22N4O3S — CID 113268400

IUPAC2-[[4-(1-benzylpiperidin-4-yl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CO)n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H22N4O3S/c22-11-15-18-19-17(25-12-16(23)24)21(15)14-6-8-20(9-7-14)10-13-4-2-1-3-5-13/h1-5,14,22H,6-12H2,(H,23,24)
InChIKeyMZLUVPBCXRGGES-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.78
Rot. Bonds7

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

2-[[4-(1-benzylpiperidin-4-yl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 113268400) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[[4-(1-benzylpiperidin-4-yl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1-benzylpiperidin-4-yl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID113268400
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name2-[[4-(1-benzylpiperidin-4-yl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CO)n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H22N4O3S/c22-11-15-18-19-17(25-12-16(23)24)21(15)14-6-8-20(9-7-14)10-13-4-2-1-3-5-13/h1-5,14,22H,6-12H2,(H,23,24)
InChIKeyMZLUVPBCXRGGES-UHFFFAOYSA-N
XLogP1.78
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(1-benzylpiperidin-4-yl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-[(2-chlorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392102
2-[[5-(hydroxymethyl)-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103063653
2-[[4-cyclopropyl-5-(2-pyridin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392242
2-[[4-cyclopropyl-5-(3-hydroxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392156
2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1139951
2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392092
2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300697
[4-cyclopropyl-5-[2-(3,5-dichlorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanol
CID 99841854
2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074587
6-(1-benzylpiperidin-4-yl)-3-(hydroxymethyl)-7H-imidazo[1,5-c]imidazol-5-one
CID 23084041
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
CID 45192001

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-benzylpiperidin-4-yl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1-benzylpiperidin-4-yl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 113268400) is 2-[[4-(1-benzylpiperidin-4-yl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1-benzylpiperidin-4-yl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1-benzylpiperidin-4-yl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(CO)n1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[[4-(1-benzylpiperidin-4-yl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MZLUVPBCXRGGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c22-11-15-18-19-17(25-12-16(23)24)21(15)14-6-8-20(9-7-14)10-13-4-2-1-3-5-13/h1-5,14,22H,6-12H2,(H,23,24).
What are the key properties of 2-[[4-(1-benzylpiperidin-4-yl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(1-benzylpiperidin-4-yl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 362.46 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-benzylpiperidin-4-yl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 113268400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).