2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide

C20H21FN4OS — CID 2696301

IUPAC2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccc(C)cc1
InChIInChI=1S/C20H21FN4OS/c1-3-12-22-18(26)13-27-20-24-23-19(16-6-4-5-7-17(16)21)25(20)15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H,22,26)
InChIKeyVOTHTZCYPMAJQI-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.00
Rot. Bonds7

About 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide

2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide (PubChem CID 2696301) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
PubChem CID2696301
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccc(C)cc1
InChIInChI=1S/C20H21FN4OS/c1-3-12-22-18(26)13-27-20-24-23-19(16-6-4-5-7-17(16)21)25(20)15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H,22,26)
InChIKeyVOTHTZCYPMAJQI-UHFFFAOYSA-N
XLogP4.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propylpropanamide
CID 25329493
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 26924505
N-(dicyclopropylmethyl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31029311
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylacetohydrazide
CID 9179789
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7274731
1-(azepan-1-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2595778
N-(5-fluoro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26410656
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 43006876
propan-2-yl 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
CID 56551072
N-[2-(3-fluorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35094241
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2558653
N-(2,3-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26538361

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide (CID 2696301) is 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccc(C)cc1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The InChIKey is VOTHTZCYPMAJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-3-12-22-18(26)13-27-20-24-23-19(16-6-4-5-7-17(16)21)25(20)15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H,22,26).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide has a molecular weight of 384.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 2696301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).