6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid

C19H20N4O2S — CID 164621264

IUPAC6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
SMILESO=C(O)CCCCCSc1nnc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C19H20N4O2S/c24-17(25)9-5-2-6-14-26-19-22-21-18(15-10-12-20-13-11-15)23(19)16-7-3-1-4-8-16/h1,3-4,7-8,10-13H,2,5-6,9,14H2,(H,24,25)
InChIKeyANRGNNSUQLCKLH-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.07
Rot. Bonds9

About 6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid

6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid (PubChem CID 164621264) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid.

Molecular Properties

Compound Name6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
PubChem CID164621264
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
SMILESO=C(O)CCCCCSc1nnc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C19H20N4O2S/c24-17(25)9-5-2-6-14-26-19-22-21-18(15-10-12-20-13-11-15)23(19)16-7-3-1-4-8-16/h1,3-4,7-8,10-13H,2,5-6,9,14H2,(H,24,25)
InChIKeyANRGNNSUQLCKLH-UHFFFAOYSA-N
XLogP4.07
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
The IUPAC name of 6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid (CID 164621264) is 6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid.
What is the SMILES notation for 6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
The canonical SMILES for 6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid is O=C(O)CCCCCSc1nnc(-c2ccncc2)n1-c1ccccc1.
What is the InChIKey of 6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
The InChIKey is ANRGNNSUQLCKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-17(25)9-5-2-6-14-26-19-22-21-18(15-10-12-20-13-11-15)23(19)16-7-3-1-4-8-16/h1,3-4,7-8,10-13H,2,5-6,9,14H2,(H,24,25).
What are the key properties of 6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid has a molecular weight of 368.46 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid is sourced from PubChem (CID 164621264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).