2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide

C22H23N5O2S — CID 40552030

IUPAC2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC(=O)NC3CC3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H23N5O2S/c1-14-3-7-16(8-4-14)20-25-26-22(27(20)18-11-5-15(2)6-12-18)30-13-19(28)24-21(29)23-17-9-10-17/h3-8,11-12,17H,9-10,13H2,1-2H3,(H2,23,24,28,29)
InChIKeyUDHAETOXQMUBPQ-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.63
Rot. Bonds6

About 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide (PubChem CID 40552030) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
PubChem CID40552030
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC(=O)NC3CC3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H23N5O2S/c1-14-3-7-16(8-4-14)20-25-26-22(27(20)18-11-5-15(2)6-12-18)30-13-19(28)24-21(29)23-17-9-10-17/h3-8,11-12,17H,9-10,13H2,1-2H3,(H2,23,24,28,29)
InChIKeyUDHAETOXQMUBPQ-UHFFFAOYSA-N
XLogP3.63
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 42984860
N-(cyclopentylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3679528
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7274731
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 7256924
N-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742481
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 112782718
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 7169594
N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7870006
N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7863017
N-cyclohexyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742454
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2563909
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41001479

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?
The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide (CID 40552030) is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide is Cc1ccc(-c2nnc(SCC(=O)NC(=O)NC3CC3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?
The InChIKey is UDHAETOXQMUBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14-3-7-16(8-4-14)20-25-26-22(27(20)18-11-5-15(2)6-12-18)30-13-19(28)24-21(29)23-17-9-10-17/h3-8,11-12,17H,9-10,13H2,1-2H3,(H2,23,24,28,29).
What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide?
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide has a molecular weight of 421.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide is sourced from PubChem (CID 40552030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).