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

C20H21FN4OS — CID 30777808

IUPAC3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
SMILESCCn1c(SCCC(=O)Nc2ccccc2F)nnc1-c1ccccc1C
InChIInChI=1S/C20H21FN4OS/c1-3-25-19(15-9-5-4-8-14(15)2)23-24-20(25)27-13-12-18(26)22-17-11-7-6-10-16(17)21/h4-11H,3,12-13H2,1-2H3,(H,22,26)
InChIKeySXWUYMDLMNJHMQ-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.53
Rot. Bonds7

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

3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide (PubChem CID 30777808) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
PubChem CID30777808
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
SMILESCCn1c(SCCC(=O)Nc2ccccc2F)nnc1-c1ccccc1C
InChIInChI=1S/C20H21FN4OS/c1-3-25-19(15-9-5-4-8-14(15)2)23-24-20(25)27-13-12-18(26)22-17-11-7-6-10-16(17)21/h4-11H,3,12-13H2,1-2H3,(H,22,26)
InChIKeySXWUYMDLMNJHMQ-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2193185
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 3164807
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2937227
2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 34753517
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
CID 126176639
2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19642559
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 994769
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 4288406
N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55420195
2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19635913
N-(2-cyanophenyl)-3-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78831095
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021135

Frequently Asked Questions

What is the IUPAC name of 3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of 3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide (CID 30777808) is 3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for 3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for 3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide is CCn1c(SCCC(=O)Nc2ccccc2F)nnc1-c1ccccc1C.
What is the InChIKey of 3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
The InChIKey is SXWUYMDLMNJHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-3-25-19(15-9-5-4-8-14(15)2)23-24-20(25)27-13-12-18(26)22-17-11-7-6-10-16(17)21/h4-11H,3,12-13H2,1-2H3,(H,22,26).
What are the key properties of 3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide has a molecular weight of 384.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 30777808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).