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

C22H25N5O2S — CID 7274731

IUPAC2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C22H25N5O2S/c1-4-13-23-21(29)24-19(28)14-30-22-26-25-20(17-9-5-15(2)6-10-17)27(22)18-11-7-16(3)8-12-18/h5-12H,4,13-14H2,1-3H3,(H2,23,24,28,29)
InChIKeyQJZSKIONCMNFHD-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.88
Rot. Bonds7

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

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide (PubChem CID 7274731) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
PubChem CID7274731
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C22H25N5O2S/c1-4-13-23-21(29)24-19(28)14-30-22-26-25-20(17-9-5-15(2)6-10-17)27(22)18-11-7-16(3)8-12-18/h5-12H,4,13-14H2,1-3H3,(H2,23,24,28,29)
InChIKeyQJZSKIONCMNFHD-UHFFFAOYSA-N
XLogP3.88
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2563909
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 40552030
N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7863017
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7274713
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2696301
N-(ethylcarbamoyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518694
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 29319087
methyl 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1206678
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 16532076
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 16532086
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 16538126
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2633169

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?
The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide (CID 7274731) is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?
The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide is CCCNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1.
What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide?
The InChIKey is QJZSKIONCMNFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-4-13-23-21(29)24-19(28)14-30-22-26-25-20(17-9-5-15(2)6-10-17)27(22)18-11-7-16(3)8-12-18/h5-12H,4,13-14H2,1-3H3,(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-(propylcarbamoyl)acetamide?
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide has a molecular weight of 423.54 g/mol, XLogP of 3.88, 7 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-(propylcarbamoyl)acetamide is sourced from PubChem (CID 7274731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).