N-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H22N6O2S — CID 7267691

IUPACN-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCc1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1-n1cccc1
InChIInChI=1S/C19H22N6O2S/c1-3-6-17-22-23-19(25(17)24-11-4-5-12-24)28-13-18(27)21-16-9-7-15(8-10-16)20-14(2)26/h4-5,7-12H,3,6,13H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyDBISSGIJWFSUHU-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.03
Rot. Bonds8

About N-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7267691) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7267691
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC NameN-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCc1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1-n1cccc1
InChIInChI=1S/C19H22N6O2S/c1-3-6-17-22-23-19(25(17)24-11-4-5-12-24)28-13-18(27)21-16-9-7-15(8-10-16)20-14(2)26/h4-5,7-12H,3,6,13H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyDBISSGIJWFSUHU-UHFFFAOYSA-N
XLogP3.03
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-butylphenyl)-2-[(5-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7267576
N-(2,4-dichlorophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7566405
N-(4-bromo-3-methylphenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16955493
N-(2,4-dimethoxyphenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7267553
N-(5-chloro-2-methoxyphenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7267633
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxyphenyl)acetamide
CID 7746442
N-(4-chlorophenyl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8708511
N-(4-bromophenyl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8708066
2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 18577136
2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 7267722
N-(2,4-difluorophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7267611
2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 16810727

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7267691) is N-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCc1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1-n1cccc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DBISSGIJWFSUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-3-6-17-22-23-19(25(17)24-11-4-5-12-24)28-13-18(27)21-16-9-7-15(8-10-16)20-14(2)26/h4-5,7-12H,3,6,13H2,1-2H3,(H,20,26)(H,21,27).
What are the key properties of N-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[(5-propyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7267691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).