1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

C21H24N4O3S — CID 2111974

IUPAC1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)n1CCOC
InChIInChI=1S/C21H24N4O3S/c1-4-28-19-6-5-17(15(2)26)13-18(19)14-29-21-24-23-20(25(21)11-12-27-3)16-7-9-22-10-8-16/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyNGSHEWJIKWJRDG-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.88
Rot. Bonds10

About 1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone (PubChem CID 2111974) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
PubChem CID2111974
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)n1CCOC
InChIInChI=1S/C21H24N4O3S/c1-4-28-19-6-5-17(15(2)26)13-18(19)14-29-21-24-23-20(25(21)11-12-27-3)16-7-9-22-10-8-16/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyNGSHEWJIKWJRDG-UHFFFAOYSA-N
XLogP3.88
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone (CID 2111974) is 1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccncc2)n1CCOC.
What is the InChIKey of 1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The InChIKey is NGSHEWJIKWJRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-28-19-6-5-17(15(2)26)13-18(19)14-29-21-24-23-20(25(21)11-12-27-3)16-7-9-22-10-8-16/h5-10,13H,4,11-12,14H2,1-3H3.
What are the key properties of 1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone has a molecular weight of 412.52 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 2111974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).