[4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate

C21H18N4O2S2 — CID 44620931

IUPAC[4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIInChI=1S/C21H18N4O2S2/c1-15(26)27-17-9-7-16(8-10-17)14-29-21-24-23-20(19-6-2-3-11-22-19)25(21)13-18-5-4-12-28-18/h2-12H,13-14H2,1H3
InChIKeySBWHTHVHPNGIRM-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.67
Rot. Bonds7

About [4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate

[4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate (PubChem CID 44620931) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is [4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate
PubChem CID44620931
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC Name[4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIInChI=1S/C21H18N4O2S2/c1-15(26)27-17-9-7-16(8-10-17)14-29-21-24-23-20(19-6-2-3-11-22-19)25(21)13-18-5-4-12-28-18/h2-12H,13-14H2,1H3
InChIKeySBWHTHVHPNGIRM-UHFFFAOYSA-N
XLogP4.67
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate?
The IUPAC name of [4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate (CID 44620931) is [4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate.
What is the SMILES notation for [4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate?
The canonical SMILES for [4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate is CC(=O)Oc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1.
What is the InChIKey of [4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate?
The InChIKey is SBWHTHVHPNGIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-15(26)27-17-9-7-16(8-10-17)14-29-21-24-23-20(19-6-2-3-11-22-19)25(21)13-18-5-4-12-28-18/h2-12H,13-14H2,1H3.
What are the key properties of [4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate?
[4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate has a molecular weight of 422.54 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl] acetate is sourced from PubChem (CID 44620931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).