3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid

C16H14N6O3S — CID 5304906

IUPAC3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cnccn1
InChIInChI=1S/C16H14N6O3S/c1-22-14(12-8-17-5-6-18-12)20-21-16(22)26-9-13(23)19-11-4-2-3-10(7-11)15(24)25/h2-8H,9H2,1H3,(H,19,23)(H,24,25)
InChIKeyDTQQXBROAYRNTL-UHFFFAOYSA-N
MW370.39 g/mol
LogP1.70
Rot. Bonds6

About 3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid

3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 5304906) has the molecular formula C16H14N6O3S and a molecular weight of 370.39 g/mol. Its IUPAC name is 3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID5304906
Molecular FormulaC16H14N6O3S
Molecular Weight370.39 g/mol
Exact Mass370.08
IUPAC Name3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cnccn1
InChIInChI=1S/C16H14N6O3S/c1-22-14(12-8-17-5-6-18-12)20-21-16(22)26-9-13(23)19-11-4-2-3-10(7-11)15(24)25/h2-8H,9H2,1H3,(H,19,23)(H,24,25)
InChIKeyDTQQXBROAYRNTL-UHFFFAOYSA-N
XLogP1.70
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid (CID 5304906) is 3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid is Cn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cnccn1.
What is the InChIKey of 3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is DTQQXBROAYRNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3S/c1-22-14(12-8-17-5-6-18-12)20-21-16(22)26-9-13(23)19-11-4-2-3-10(7-11)15(24)25/h2-8H,9H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 370.39 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 5304906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).