2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C15H17ClN4O3S — CID 2480001

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)N2CCOCC2)n[nH]1
InChIInChI=1S/C15H17ClN4O3S/c1-22-12-3-2-10(16)8-11(12)14-17-15(19-18-14)24-9-13(21)20-4-6-23-7-5-20/h2-3,8H,4-7,9H2,1H3,(H,17,18,19)
InChIKeyIAENDBNSLBZBHB-UHFFFAOYSA-N
MW368.85 g/mol
LogP2.08
Rot. Bonds5

About 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 2480001) has the molecular formula C15H17ClN4O3S and a molecular weight of 368.85 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID2480001
Molecular FormulaC15H17ClN4O3S
Molecular Weight368.85 g/mol
Exact Mass368.07
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)N2CCOCC2)n[nH]1
InChIInChI=1S/C15H17ClN4O3S/c1-22-12-3-2-10(16)8-11(12)14-17-15(19-18-14)24-9-13(21)20-4-6-23-7-5-20/h2-3,8H,4-7,9H2,1H3,(H,17,18,19)
InChIKeyIAENDBNSLBZBHB-UHFFFAOYSA-N
XLogP2.08
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 2480001) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is COc1ccc(Cl)cc1-c1nc(SCC(=O)N2CCOCC2)n[nH]1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is IAENDBNSLBZBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3S/c1-22-12-3-2-10(16)8-11(12)14-17-15(19-18-14)24-9-13(21)20-4-6-23-7-5-20/h2-3,8H,4-7,9H2,1H3,(H,17,18,19).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 368.85 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 2480001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).