2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

C21H23N5O3S — CID 2078354

IUPAC2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H23N5O3S/c1-28-19-8-6-18(7-9-19)26-15-22-24-21(26)30-14-20(27)23-16-2-4-17(5-3-16)25-10-12-29-13-11-25/h2-9,15H,10-14H2,1H3,(H,23,27)
InChIKeyKUQVZHMAKJEBKC-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.84
Rot. Bonds7

About 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 2078354) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID2078354
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H23N5O3S/c1-28-19-8-6-18(7-9-19)26-15-22-24-21(26)30-14-20(27)23-16-2-4-17(5-3-16)25-10-12-29-13-11-25/h2-9,15H,10-14H2,1H3,(H,23,27)
InChIKeyKUQVZHMAKJEBKC-UHFFFAOYSA-N
XLogP2.84
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 670664
N-(4-ethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 677402
N-(4-ethoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 707638
2-[[4-(2-Methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2116064
N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573256
2-{[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665942
2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666191
4-({[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]thio}acetyl)morpholine
CID 859708
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide
CID 1073205
2-(5-{[(4-methoxyphenyl)amino]methyl}-4-methyl(1,2,4-triazol-3-ylthio))-N-phen ylacetamide
CID 1164715
2-[3-amino-5-({2-[(4-methoxyphenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-4-yl]-N-(4-methoxyphenyl)acetamide
CID 1578136
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2126228

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 2078354) is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is KUQVZHMAKJEBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-28-19-8-6-18(7-9-19)26-15-22-24-21(26)30-14-20(27)23-16-2-4-17(5-3-16)25-10-12-29-13-11-25/h2-9,15H,10-14H2,1H3,(H,23,27).
What are the key properties of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 425.51 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 2078354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).