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

C15H11ClN4O2S — CID 977654

IUPAC2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN4O2S/c16-11-1-3-12(4-2-11)20-14(10-5-7-17-8-6-10)18-19-15(20)23-9-13(21)22/h1-8H,9H2,(H,21,22)
InChIKeyUUYLMIJNUNRUSM-UHFFFAOYSA-N
MW346.80 g/mol
LogP3.16
Rot. Bonds5

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

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 977654) has the molecular formula C15H11ClN4O2S and a molecular weight of 346.80 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID977654
Molecular FormulaC15H11ClN4O2S
Molecular Weight346.80 g/mol
Exact Mass346.03
IUPAC Name2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN4O2S/c16-11-1-3-12(4-2-11)20-14(10-5-7-17-8-6-10)18-19-15(20)23-9-13(21)22/h1-8H,9H2,(H,21,22)
InChIKeyUUYLMIJNUNRUSM-UHFFFAOYSA-N
XLogP3.16
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 977654) is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UUYLMIJNUNRUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2S/c16-11-1-3-12(4-2-11)20-14(10-5-7-17-8-6-10)18-19-15(20)23-9-13(21)22/h1-8H,9H2,(H,21,22).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 346.80 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 977654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).