2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid

C16H14N4O2S — CID 6539727

IUPAC2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIInChI=1S/C16H14N4O2S/c21-14(22)9-11-1-3-12(4-2-11)10-23-16-18-15(19-20-16)13-5-7-17-8-6-13/h1-8H,9-10H2,(H,21,22)(H,18,19,20)
InChIKeyHEQVJPNOUZPUJP-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.79
Rot. Bonds6

About 2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid

2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 6539727) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
PubChem CID6539727
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CSc2n[nH]c(-c3ccncc3)n2)cc1
InChIInChI=1S/C16H14N4O2S/c21-14(22)9-11-1-3-12(4-2-11)10-23-16-18-15(19-20-16)13-5-7-17-8-6-13/h1-8H,9-10H2,(H,21,22)(H,18,19,20)
InChIKeyHEQVJPNOUZPUJP-UHFFFAOYSA-N
XLogP2.79
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid (CID 6539727) is 2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid is O=C(O)Cc1ccc(CSc2n[nH]c(-c3ccncc3)n2)cc1.
What is the InChIKey of 2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is HEQVJPNOUZPUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c21-14(22)9-11-1-3-12(4-2-11)10-23-16-18-15(19-20-16)13-5-7-17-8-6-13/h1-8H,9-10H2,(H,21,22)(H,18,19,20).
What are the key properties of 2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid?
2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 326.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 6539727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).