1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

C23H26N4O3S — CID 2995616

IUPAC1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(CN2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C23H26N4O3S/c1-17(28)18-8-9-21(29-2)19(14-18)16-31-23-25-24-22(15-26-10-12-30-13-11-26)27(23)20-6-4-3-5-7-20/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyVYXFVYLFVDWAPM-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.60
Rot. Bonds8

About 1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone (PubChem CID 2995616) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
PubChem CID2995616
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(CN2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C23H26N4O3S/c1-17(28)18-8-9-21(29-2)19(14-18)16-31-23-25-24-22(15-26-10-12-30-13-11-26)27(23)20-6-4-3-5-7-20/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyVYXFVYLFVDWAPM-UHFFFAOYSA-N
XLogP3.60
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone with MolForge

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Related Compounds

1-[3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 16515393
1-[4-ethoxy-3-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 16542256
1-[3-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2419949
1-[4-methoxy-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 4809940
1-(3-fluoro-4-methoxyphenyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46814571
4-[[5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 126216278
4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 1281995
4-[[5-[(3-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 126223801
N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2229588
1-[4-ethoxy-3-[[4-phenyl-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 43024048
2-(5-acetyl-2-methoxyphenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 31446019
N-(4-ethylphenyl)-2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1211198

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone (CID 2995616) is 1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnc(CN2CCOCC2)n1-c1ccccc1.
What is the InChIKey of 1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
The InChIKey is VYXFVYLFVDWAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-17(28)18-8-9-21(29-2)19(14-18)16-31-23-25-24-22(15-26-10-12-30-13-11-26)27(23)20-6-4-3-5-7-20/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone has a molecular weight of 438.55 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 2995616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).