N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H21N5O3S — CID 24981249

IUPACN-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nc(SC(C)C(=O)Nc3ccc(NC(C)=O)cc3)n[nH]2)cc1
InChIInChI=1S/C20H21N5O3S/c1-12(19(27)22-16-8-6-15(7-9-16)21-13(2)26)29-20-23-18(24-25-20)14-4-10-17(28-3)11-5-14/h4-12H,1-3H3,(H,21,26)(H,22,27)(H,23,24,25)
InChIKeyIKSIJTCZNOGIJY-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.56
Rot. Bonds7

About N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 24981249) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID24981249
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nc(SC(C)C(=O)Nc3ccc(NC(C)=O)cc3)n[nH]2)cc1
InChIInChI=1S/C20H21N5O3S/c1-12(19(27)22-16-8-6-15(7-9-16)21-13(2)26)29-20-23-18(24-25-20)14-4-10-17(28-3)11-5-14/h4-12H,1-3H3,(H,21,26)(H,22,27)(H,23,24,25)
InChIKeyIKSIJTCZNOGIJY-UHFFFAOYSA-N
XLogP3.56
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 24981249) is N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-c2nc(SC(C)C(=O)Nc3ccc(NC(C)=O)cc3)n[nH]2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is IKSIJTCZNOGIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-12(19(27)22-16-8-6-15(7-9-16)21-13(2)26)29-20-23-18(24-25-20)14-4-10-17(28-3)11-5-14/h4-12H,1-3H3,(H,21,26)(H,22,27)(H,23,24,25).
What are the key properties of N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 411.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 24981249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).