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

C15H26N4O3S — CID 656245

IUPAC2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCCCc1nnc(SCC(=O)N2CCOCC2)n1CCCOC
InChIInChI=1S/C15H26N4O3S/c1-3-5-13-16-17-15(19(13)6-4-9-21-2)23-12-14(20)18-7-10-22-11-8-18/h3-12H2,1-2H3
InChIKeyHQZHDTWDPMOFLB-UHFFFAOYSA-N
MW342.47 g/mol
LogP1.22
Rot. Bonds9

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

2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 656245) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID656245
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCCCc1nnc(SCC(=O)N2CCOCC2)n1CCCOC
InChIInChI=1S/C15H26N4O3S/c1-3-5-13-16-17-15(19(13)6-4-9-21-2)23-12-14(20)18-7-10-22-11-8-18/h3-12H2,1-2H3
InChIKeyHQZHDTWDPMOFLB-UHFFFAOYSA-N
XLogP1.22
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 656245) is 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is CCCc1nnc(SCC(=O)N2CCOCC2)n1CCCOC.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is HQZHDTWDPMOFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-3-5-13-16-17-15(19(13)6-4-9-21-2)23-12-14(20)18-7-10-22-11-8-18/h3-12H2,1-2H3.
What are the key properties of 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 342.47 g/mol, XLogP of 1.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 656245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).