2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol

C21H24N4O2S — CID 649060

IUPAC2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1nnc(SCCN2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C21H24N4O2S/c26-19-9-5-4-8-18(19)20-22-23-21(25(20)16-17-6-2-1-3-7-17)28-15-12-24-10-13-27-14-11-24/h1-9,26H,10-16H2
InChIKeyXMGFUWKAUUNDER-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.12
Rot. Bonds7

About 2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol

2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol (PubChem CID 649060) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol
PubChem CID649060
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1nnc(SCCN2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C21H24N4O2S/c26-19-9-5-4-8-18(19)20-22-23-21(25(20)16-17-6-2-1-3-7-17)28-15-12-24-10-13-27-14-11-24/h1-9,26H,10-16H2
InChIKeyXMGFUWKAUUNDER-UHFFFAOYSA-N
XLogP3.12
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5,6-Dihydro-6-methylthiazolo(2,3-c)-1,2,4-triazol-3-yl)phenol
CID 355466
3-({[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 713086
4-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 865786
[5-(2-Hydroxy-phenyl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 653578
N-benzyl-2-((4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1253378
2-{[4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2208276
[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 649373
5-Hydroxy-2-[[4-[(2-hydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyran-4-one
CID 137641392
2-{[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 645077
2-[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic acid ethyl ester
CID 654779
N-cyclohexyl-2-{[5-(2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 135547365
[4-Benzyl-5-(4-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid isopropyl ester
CID 647636

Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol (CID 649060) is 2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol is Oc1ccccc1-c1nnc(SCCN2CCOCC2)n1Cc1ccccc1.
What is the InChIKey of 2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol?
The InChIKey is XMGFUWKAUUNDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-19-9-5-4-8-18(19)20-22-23-21(25(20)16-17-6-2-1-3-7-17)28-15-12-24-10-13-27-14-11-24/h1-9,26H,10-16H2.
What are the key properties of 2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol?
2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol has a molecular weight of 396.52 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 649060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).