4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

C22H18N4O2S — CID 1272977

IUPAC4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(-n2c(SCc3ccc(C(=O)O)cc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H18N4O2S/c1-15-2-8-19(9-3-15)26-20(17-10-12-23-13-11-17)24-25-22(26)29-14-16-4-6-18(7-5-16)21(27)28/h2-13H,14H2,1H3,(H,27,28)
InChIKeyQUWKINLXMRTFOV-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.63
Rot. Bonds6

About 4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 1272977) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
PubChem CID1272977
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(-n2c(SCc3ccc(C(=O)O)cc3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H18N4O2S/c1-15-2-8-19(9-3-15)26-20(17-10-12-23-13-11-17)24-25-22(26)29-14-16-4-6-18(7-5-16)21(27)28/h2-13H,14H2,1H3,(H,27,28)
InChIKeyQUWKINLXMRTFOV-UHFFFAOYSA-N
XLogP4.63
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (CID 1272977) is 4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is Cc1ccc(-n2c(SCc3ccc(C(=O)O)cc3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is QUWKINLXMRTFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-15-2-8-19(9-3-15)26-20(17-10-12-23-13-11-17)24-25-22(26)29-14-16-4-6-18(7-5-16)21(27)28/h2-13H,14H2,1H3,(H,27,28).
What are the key properties of 4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 402.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1272977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).