N-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide

C24H27N5O4S — CID 3186723

IUPACN-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1
InChIInChI=1S/C24H27N5O4S/c1-2-21(31)25-17-7-9-18(10-8-17)26-22(32)15-34-24-28-27-23(16-5-11-19(30)12-6-16)29(24)14-20-4-3-13-33-20/h5-12,20,30H,2-4,13-15H2,1H3,(H,25,31)(H,26,32)
InChIKeyJSUHWXVDLOVRGH-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.91
Rot. Bonds9

About N-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide

N-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide (PubChem CID 3186723) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
PubChem CID3186723
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC NameN-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1
InChIInChI=1S/C24H27N5O4S/c1-2-21(31)25-17-7-9-18(10-8-17)26-22(32)15-34-24-28-27-23(16-5-11-19(30)12-6-16)29(24)14-20-4-3-13-33-20/h5-12,20,30H,2-4,13-15H2,1H3,(H,25,31)(H,26,32)
InChIKeyJSUHWXVDLOVRGH-UHFFFAOYSA-N
XLogP3.91
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
2-[4-Ethyl-5-(4-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-p-tolyl-acetamide
CID 1143135
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-(2-methylphenyl)acetamide
CID 2227121
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-hydroxyphenyl)acetamide
CID 2995778
N-(4-{2-[5-(4-Hydroxy-phenyl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-phenyl)-acetamide
CID 645370
2-[5-[(2,4-Dimethyl-phenylamino)-methyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(3-hydroxy-phenyl)-acetamide
CID 652606
2-[4-(2-Ethoxy-phenyl)-5-(4-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 1154575
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-fluoro-5-methylphenyl)acetamide
CID 2991689
2-{[4-ethyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(morpholin-4-yl)phenyl]acetamide
CID 3164666
N-(4-Acetamidophenyl)-2-{[5-(2-methylphenoxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 3181120
N-(4-{2-[5-(4-Hydroxy-phenyl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-phenyl)-propionamide
CID 3186729
2-{[5-(2-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(morpholin-4-yl)phenyl]acetamide
CID 4790472

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
The IUPAC name of N-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide (CID 3186723) is N-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
The canonical SMILES for N-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide is CCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1.
What is the InChIKey of N-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
The InChIKey is JSUHWXVDLOVRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-2-21(31)25-17-7-9-18(10-8-17)26-22(32)15-34-24-28-27-23(16-5-11-19(30)12-6-16)29(24)14-20-4-3-13-33-20/h5-12,20,30H,2-4,13-15H2,1H3,(H,25,31)(H,26,32).
What are the key properties of N-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
N-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide has a molecular weight of 481.58 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 3186723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).