2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone

C16H22N4O2S2 — CID 645128

IUPAC2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCCCCn1c(SCC(=O)N2CCOCC2)nnc1-c1cccs1
InChIInChI=1S/C16H22N4O2S2/c1-2-3-6-20-15(13-5-4-11-23-13)17-18-16(20)24-12-14(21)19-7-9-22-10-8-19/h4-5,11H,2-3,6-10,12H2,1H3
InChIKeyOZYJVOVYOHTZLX-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.76
Rot. Bonds7

About 2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone

2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 645128) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
PubChem CID645128
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC Name2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCCCCn1c(SCC(=O)N2CCOCC2)nnc1-c1cccs1
InChIInChI=1S/C16H22N4O2S2/c1-2-3-6-20-15(13-5-4-11-23-13)17-18-16(20)24-12-14(21)19-7-9-22-10-8-19/h4-5,11H,2-3,6-10,12H2,1H3
InChIKeyOZYJVOVYOHTZLX-UHFFFAOYSA-N
XLogP2.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 645128) is 2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is CCCCn1c(SCC(=O)N2CCOCC2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is OZYJVOVYOHTZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-2-3-6-20-15(13-5-4-11-23-13)17-18-16(20)24-12-14(21)19-7-9-22-10-8-19/h4-5,11H,2-3,6-10,12H2,1H3.
What are the key properties of 2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone?
2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 366.51 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 645128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).