1-[4-ethoxy-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

C22H25N3O3S2 — CID 2999930

IUPAC1-[4-ethoxy-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cccs2)n1CC1CCCO1
InChIInChI=1S/C22H25N3O3S2/c1-3-27-19-9-8-16(15(2)26)12-17(19)14-30-22-24-23-21(20-7-5-11-29-20)25(22)13-18-6-4-10-28-18/h5,7-9,11-12,18H,3-4,6,10,13-14H2,1-2H3
InChIKeyXNHXVLSNARLKHW-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.08
Rot. Bonds9

About 1-[4-ethoxy-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

1-[4-ethoxy-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone (PubChem CID 2999930) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[4-ethoxy-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
PubChem CID2999930
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name1-[4-ethoxy-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cccs2)n1CC1CCCO1
InChIInChI=1S/C22H25N3O3S2/c1-3-27-19-9-8-16(15(2)26)12-17(19)14-30-22-24-23-21(20-7-5-11-29-20)25(22)13-18-6-4-10-28-18/h5,7-9,11-12,18H,3-4,6,10,13-14H2,1-2H3
InChIKeyXNHXVLSNARLKHW-UHFFFAOYSA-N
XLogP5.08
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.08
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-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone (CID 2999930) is 1-[4-ethoxy-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cccs2)n1CC1CCCO1.
What is the InChIKey of 1-[4-ethoxy-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The InChIKey is XNHXVLSNARLKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-3-27-19-9-8-16(15(2)26)12-17(19)14-30-22-24-23-21(20-7-5-11-29-20)25(22)13-18-6-4-10-28-18/h5,7-9,11-12,18H,3-4,6,10,13-14H2,1-2H3.
What are the key properties of 1-[4-ethoxy-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
1-[4-ethoxy-3-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone has a molecular weight of 443.59 g/mol, XLogP of 5.08, 9 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-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 2999930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).