2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

C16H14N4O2S — CID 645584

IUPAC2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1
InChIInChI=1S/C16H14N4O2S/c21-14(22)11-23-16-19-18-15(13-7-4-8-17-9-13)20(16)10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,21,22)
InChIKeySACLIQXVFDQRKV-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.57
Rot. Bonds6

About 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 645584) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID645584
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1
InChIInChI=1S/C16H14N4O2S/c21-14(22)11-23-16-19-18-15(13-7-4-8-17-9-13)20(16)10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,21,22)
InChIKeySACLIQXVFDQRKV-UHFFFAOYSA-N
XLogP2.57
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 645584) is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is SACLIQXVFDQRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c21-14(22)11-23-16-19-18-15(13-7-4-8-17-9-13)20(16)10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,21,22).
What are the key properties of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 326.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 645584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).