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

C9H11N5O2S — CID 63302526

IUPAC2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1nccc1Cn1cnnc1SCC(=O)O
InChIInChI=1S/C9H11N5O2S/c1-13-7(2-3-11-13)4-14-6-10-12-9(14)17-5-8(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyTVXHORGUKLQFBZ-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.24
Rot. Bonds5

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

2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63302526) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63302526
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1nccc1Cn1cnnc1SCC(=O)O
InChIInChI=1S/C9H11N5O2S/c1-13-7(2-3-11-13)4-14-6-10-12-9(14)17-5-8(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyTVXHORGUKLQFBZ-UHFFFAOYSA-N
XLogP0.24
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-({4-ethyl-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetamide
CID 4770360
2-[[4-methyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 4867803
2-{[4-ethyl-5-(1-ethyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(prop-2-en-1-yl)acetamide
CID 4868019
Methyl 2-((4-methyl-5-((3-methyl-1H-pyrazol-1-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 7018543
methyl {[4-ethyl-5-(1-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 7018628
2-({4-ethyl-5-[(3-methyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(prop-2-en-1-yl)acetamide
CID 17024275
2-((4-Ethyl-5-(1-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 17024575
((4-Ethyl-5-[(3-methyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 19585909
2-((5-((4-Chloro-3-methyl-1H-pyrazol-1-yl)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 19619580
2-[[4-Methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 19619581
1-[[4-Ethyl-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 35535016
2-[[4-(1-Methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43535207

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63302526) is 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1nccc1Cn1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is TVXHORGUKLQFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-13-7(2-3-11-13)4-14-6-10-12-9(14)17-5-8(15)16/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 253.29 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63302526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).