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

C10H13N5O3S — CID 82874057

IUPAC2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1ccc(Cn2c(CO)nnc2SCC(=O)O)n1
InChIInChI=1S/C10H13N5O3S/c1-14-3-2-7(13-14)4-15-8(5-16)11-12-10(15)19-6-9(17)18/h2-3,16H,4-6H2,1H3,(H,17,18)
InChIKeyZLMKQGHOJXKLLH-UHFFFAOYSA-N
MW283.31 g/mol
LogP-0.27
Rot. Bonds6

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

2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 82874057) has the molecular formula C10H13N5O3S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID82874057
Molecular FormulaC10H13N5O3S
Molecular Weight283.31 g/mol
Exact Mass283.07
IUPAC Name2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1ccc(Cn2c(CO)nnc2SCC(=O)O)n1
InChIInChI=1S/C10H13N5O3S/c1-14-3-2-7(13-14)4-15-8(5-16)11-12-10(15)19-6-9(17)18/h2-3,16H,4-6H2,1H3,(H,17,18)
InChIKeyZLMKQGHOJXKLLH-UHFFFAOYSA-N
XLogP-0.27
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 82873043
2-[[5-(hydroxymethyl)-4-(5-methylhexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113287658
2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114184701
2-[[4-propyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114040691
2-[[4-(1-methylpyrazol-3-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79778206
2-[[5-propyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075150
2-[[5-ethyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075220
2-[[4-[(1-methylimidazol-2-yl)methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63296106
2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105419251
2-[[4-[[1-(dimethylamino)cyclopentyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83112189
2-[[5-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60902600
2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816841

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 82874057) is 2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1ccc(Cn2c(CO)nnc2SCC(=O)O)n1.
What is the InChIKey of 2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZLMKQGHOJXKLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3S/c1-14-3-2-7(13-14)4-15-8(5-16)11-12-10(15)19-6-9(17)18/h2-3,16H,4-6H2,1H3,(H,17,18).
What are the key properties of 2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 283.31 g/mol, XLogP of -0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 82874057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).