2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H13N5O2S — CID 71555750

IUPAC2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cccc(Cn3cccn3)c2)n1
InChIInChI=1S/C14H13N5O2S/c20-12(21)9-22-14-16-13(17-18-14)11-4-1-3-10(7-11)8-19-6-2-5-15-19/h1-7H,8-9H2,(H,20,21)(H,16,17,18)
InChIKeyXHCKTHCWRMKAAT-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.89
Rot. Bonds6

About 2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71555750) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71555750
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cccc(Cn3cccn3)c2)n1
InChIInChI=1S/C14H13N5O2S/c20-12(21)9-22-14-16-13(17-18-14)11-4-1-3-10(7-11)8-19-6-2-5-15-19/h1-7H,8-9H2,(H,20,21)(H,16,17,18)
InChIKeyXHCKTHCWRMKAAT-UHFFFAOYSA-N
XLogP1.89
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71555750) is 2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2cccc(Cn3cccn3)c2)n1.
What is the InChIKey of 2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is XHCKTHCWRMKAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c20-12(21)9-22-14-16-13(17-18-14)11-4-1-3-10(7-11)8-19-6-2-5-15-19/h1-7H,8-9H2,(H,20,21)(H,16,17,18).
What are the key properties of 2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 315.36 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71555750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).