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

C8H9N5O4S — CID 114184701

IUPAC2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CO)n1Cc1ncon1
InChIInChI=1S/C8H9N5O4S/c14-2-6-10-11-8(18-3-7(15)16)13(6)1-5-9-4-17-12-5/h4,14H,1-3H2,(H,15,16)
InChIKeyWSYGOXGMQRFRIM-UHFFFAOYSA-N
MW271.26 g/mol
LogP-0.62
Rot. Bonds6

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

2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114184701) has the molecular formula C8H9N5O4S and a molecular weight of 271.26 g/mol. Its IUPAC name is 2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114184701
Molecular FormulaC8H9N5O4S
Molecular Weight271.26 g/mol
Exact Mass271.04
IUPAC Name2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CO)n1Cc1ncon1
InChIInChI=1S/C8H9N5O4S/c14-2-6-10-11-8(18-3-7(15)16)13(6)1-5-9-4-17-12-5/h4,14H,1-3H2,(H,15,16)
InChIKeyWSYGOXGMQRFRIM-UHFFFAOYSA-N
XLogP-0.62
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106405870
2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82874057
2-[[5-(hydroxymethyl)-4-(5-methylhexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113287658
2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106374593
2-[[4-[(1-methylimidazol-2-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63296106
2-[[4-[[1-(dimethylamino)cyclopentyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83112189
2-[[4-ethyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392511
2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105419251
2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816841
2-[[5-ethyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075220
2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114128149
2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114184701) is 2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(CO)n1Cc1ncon1.
What is the InChIKey of 2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WSYGOXGMQRFRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O4S/c14-2-6-10-11-8(18-3-7(15)16)13(6)1-5-9-4-17-12-5/h4,14H,1-3H2,(H,15,16).
What are the key properties of 2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 271.26 g/mol, XLogP of -0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114184701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).