2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide

C22H25N5OS — CID 56557895

IUPAC2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(N3CCC(C)C3)cc2)c1
InChIInChI=1S/C22H25N5OS/c1-15-4-3-5-17(12-15)21-24-25-22(29)27(21)14-20(28)23-18-6-8-19(9-7-18)26-11-10-16(2)13-26/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,23,28)(H,25,29)
InChIKeyCNBKBQQAAZTSAX-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.40
Rot. Bonds5

About 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide (PubChem CID 56557895) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
PubChem CID56557895
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(N3CCC(C)C3)cc2)c1
InChIInChI=1S/C22H25N5OS/c1-15-4-3-5-17(12-15)21-24-25-22(29)27(21)14-20(28)23-18-6-8-19(9-7-18)26-11-10-16(2)13-26/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,23,28)(H,25,29)
InChIKeyCNBKBQQAAZTSAX-UHFFFAOYSA-N
XLogP4.40
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
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N-[4-[[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]phenyl]butanamide
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N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide (CID 56557895) is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(N3CCC(C)C3)cc2)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide?
The InChIKey is CNBKBQQAAZTSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-15-4-3-5-17(12-15)21-24-25-22(29)27(21)14-20(28)23-18-6-8-19(9-7-18)26-11-10-16(2)13-26/h3-9,12,16H,10-11,13-14H2,1-2H3,(H,23,28)(H,25,29).
What are the key properties of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide?
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 56557895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).