N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H28N4O4S — CID 5100626

IUPACN-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C27H28N4O4S/c1-4-34-23-14-8-20(9-15-23)28-25(32)18-36-27-30-29-26(19-6-12-22(33-3)13-7-19)31(27)21-10-16-24(17-11-21)35-5-2/h6-17H,4-5,18H2,1-3H3,(H,28,32)
InChIKeyDWCBQHHBWVHADN-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.47
Rot. Bonds11

About N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5100626) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5100626
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC NameN-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C27H28N4O4S/c1-4-34-23-14-8-20(9-15-23)28-25(32)18-36-27-30-29-26(19-6-12-22(33-3)13-7-19)31(27)21-10-16-24(17-11-21)35-5-2/h6-17H,4-5,18H2,1-3H3,(H,28,32)
InChIKeyDWCBQHHBWVHADN-UHFFFAOYSA-N
XLogP5.47
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2043897
N-(3-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3714641
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 986886
N-(4-hydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27918995
4-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 3290223
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 2042441
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1419224
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126106408
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369
N-(4-butan-2-ylphenyl)-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4544233
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5100626) is N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(OCC)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DWCBQHHBWVHADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-4-34-23-14-8-20(9-15-23)28-25(32)18-36-27-30-29-26(19-6-12-22(33-3)13-7-19)31(27)21-10-16-24(17-11-21)35-5-2/h6-17H,4-5,18H2,1-3H3,(H,28,32).
What are the key properties of N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 504.61 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5100626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).