N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide

C23H26N4O3S — CID 55598366

IUPACN-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCC(O)COc3ccc(C)cc3)nnc2C2CC2)c1
InChIInChI=1S/C23H26N4O3S/c1-15-6-10-21(11-7-15)30-13-20(29)14-31-23-26-25-22(17-8-9-17)27(23)19-5-3-4-18(12-19)24-16(2)28/h3-7,10-12,17,20,29H,8-9,13-14H2,1-2H3,(H,24,28)
InChIKeyWMUKSLCSLIWZRT-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.94
Rot. Bonds9

About N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 55598366) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID55598366
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCC(O)COc3ccc(C)cc3)nnc2C2CC2)c1
InChIInChI=1S/C23H26N4O3S/c1-15-6-10-21(11-7-15)30-13-20(29)14-31-23-26-25-22(17-8-9-17)27(23)19-5-3-4-18(12-19)24-16(2)28/h3-7,10-12,17,20,29H,8-9,13-14H2,1-2H3,(H,24,28)
InChIKeyWMUKSLCSLIWZRT-UHFFFAOYSA-N
XLogP3.94
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide with MolForge

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Related Compounds

(2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 40661866
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 46593897
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 33367434
N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55833002
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 33368816
N-[3-(3-cyclopropyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl)phenyl]acetamide
CID 33377214
N-[3-[3-cyclopropyl-5-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33369260
1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 55410410
N-[3-[3-cyclopropyl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]acetamide
CID 30863025
N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46593899
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 33372841
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 46673597

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide (CID 55598366) is N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(SCC(O)COc3ccc(C)cc3)nnc2C2CC2)c1.
What is the InChIKey of N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is WMUKSLCSLIWZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15-6-10-21(11-7-15)30-13-20(29)14-31-23-26-25-22(17-8-9-17)27(23)19-5-3-4-18(12-19)24-16(2)28/h3-7,10-12,17,20,29H,8-9,13-14H2,1-2H3,(H,24,28).
What are the key properties of N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 438.55 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 55598366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).