3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide

C21H23N5O4S — CID 55881104

IUPAC3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2OCCC(N)=O)cc1
InChIInChI=1S/C21H23N5O4S/c1-14-24-25-21(26(14)15-7-9-16(29-2)10-8-15)31-13-20(28)23-17-5-3-4-6-18(17)30-12-11-19(22)27/h3-10H,11-13H2,1-2H3,(H2,22,27)(H,23,28)
InChIKeyKYEOPTZXXCWYIZ-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.57
Rot. Bonds10

About 3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide

3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide (PubChem CID 55881104) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide.

Molecular Properties

Compound Name3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide
PubChem CID55881104
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2OCCC(N)=O)cc1
InChIInChI=1S/C21H23N5O4S/c1-14-24-25-21(26(14)15-7-9-16(29-2)10-8-15)31-13-20(28)23-17-5-3-4-6-18(17)30-12-11-19(22)27/h3-10H,11-13H2,1-2H3,(H2,22,27)(H,23,28)
InChIKeyKYEOPTZXXCWYIZ-UHFFFAOYSA-N
XLogP2.57
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide with MolForge

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 40585253
2-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
CID 46636930
N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1131998
N-(2-ethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046063
N-(2-ethoxyphenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4103726
N-(furan-2-ylmethyl)-2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 55467124
N-[2-(2-methoxyphenyl)ethyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55338621
N-(2-methoxyethyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40656156
N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4879934
N-(2-tert-butylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2414936
N-[4-[benzyl(methyl)amino]phenyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 60536314
N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2671205

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide?
The IUPAC name of 3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide (CID 55881104) is 3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide.
What is the SMILES notation for 3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide?
The canonical SMILES for 3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide is COc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2OCCC(N)=O)cc1.
What is the InChIKey of 3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide?
The InChIKey is KYEOPTZXXCWYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-14-24-25-21(26(14)15-7-9-16(29-2)10-8-15)31-13-20(28)23-17-5-3-4-6-18(17)30-12-11-19(22)27/h3-10H,11-13H2,1-2H3,(H2,22,27)(H,23,28).
What are the key properties of 3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide?
3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide has a molecular weight of 441.51 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]propanamide is sourced from PubChem (CID 55881104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).