3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide

C21H22FN5O2S — CID 55784979

IUPAC3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2cc(C(N)=O)cc(F)c2C)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H22FN5O2S/c1-4-27-20(14-7-5-6-12(2)8-14)25-26-21(27)30-11-18(28)24-17-10-15(19(23)29)9-16(22)13(17)3/h5-10H,4,11H2,1-3H3,(H2,23,29)(H,24,28)
InChIKeyBAWSIVDXSHWDQC-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.55
Rot. Bonds7

About 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide

3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide (PubChem CID 55784979) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide
PubChem CID55784979
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2cc(C(N)=O)cc(F)c2C)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H22FN5O2S/c1-4-27-20(14-7-5-6-12(2)8-14)25-26-21(27)30-11-18(28)24-17-10-15(19(23)29)9-16(22)13(17)3/h5-10H,4,11H2,1-3H3,(H2,23,29)(H,24,28)
InChIKeyBAWSIVDXSHWDQC-UHFFFAOYSA-N
XLogP3.55
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide with MolForge

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Related Compounds

2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 2044735
2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
CID 126162937
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2193185
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040423
N-(5-chloro-2-pyridinyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730059
5-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
CID 2563699
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylpyrazol-3-yl)acetamide
CID 51241716
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4023841
methyl N-[4-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]carbamate
CID 55804829
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 41382099
2-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19728511

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide (CID 55784979) is 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide is CCn1c(SCC(=O)Nc2cc(C(N)=O)cc(F)c2C)nnc1-c1cccc(C)c1.
What is the InChIKey of 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide?
The InChIKey is BAWSIVDXSHWDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-4-27-20(14-7-5-6-12(2)8-14)25-26-21(27)30-11-18(28)24-17-10-15(19(23)29)9-16(22)13(17)3/h5-10H,4,11H2,1-3H3,(H2,23,29)(H,24,28).
What are the key properties of 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide?
3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide has a molecular weight of 427.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 55784979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).