4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole

C20H24N4OS2 — CID 38402601

IUPAC4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3n[nH]c(CCC4CCCC4)n3)cs2)c1
InChIInChI=1S/C20H24N4OS2/c1-25-17-8-4-7-15(11-17)19-21-16(12-26-19)13-27-20-22-18(23-24-20)10-9-14-5-2-3-6-14/h4,7-8,11-12,14H,2-3,5-6,9-10,13H2,1H3,(H,22,23,24)
InChIKeyUEWDQILZINMMAE-UHFFFAOYSA-N
MW400.57 g/mol
LogP5.35
Rot. Bonds8

About 4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole

4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole (PubChem CID 38402601) has the molecular formula C20H24N4OS2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
PubChem CID38402601
Molecular FormulaC20H24N4OS2
Molecular Weight400.57 g/mol
Exact Mass400.14
IUPAC Name4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3n[nH]c(CCC4CCCC4)n3)cs2)c1
InChIInChI=1S/C20H24N4OS2/c1-25-17-8-4-7-15(11-17)19-21-16(12-26-19)13-27-20-22-18(23-24-20)10-9-14-5-2-3-6-14/h4,7-8,11-12,14H,2-3,5-6,9-10,13H2,1H3,(H,22,23,24)
InChIKeyUEWDQILZINMMAE-UHFFFAOYSA-N
XLogP5.35
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole (CID 38402601) is 4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole is COc1cccc(-c2nc(CSc3n[nH]c(CCC4CCCC4)n3)cs2)c1.
What is the InChIKey of 4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole?
The InChIKey is UEWDQILZINMMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS2/c1-25-17-8-4-7-15(11-17)19-21-16(12-26-19)13-27-20-22-18(23-24-20)10-9-14-5-2-3-6-14/h4,7-8,11-12,14H,2-3,5-6,9-10,13H2,1H3,(H,22,23,24).
What are the key properties of 4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole?
4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole has a molecular weight of 400.57 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 38402601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).