ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate

C20H21FN4O2S — CID 7207390

IUPACethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate
SMILESCCC[C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1F)C(=O)OCC
InChIInChI=1S/C20H21FN4O2S/c1-3-8-17(19(26)27-4-2)28-20-24-23-18(14-9-7-12-22-13-14)25(20)16-11-6-5-10-15(16)21/h5-7,9-13,17H,3-4,8H2,1-2H3/t17-/m0/s1
InChIKeyINVYVELZQIDVJH-KRWDZBQOSA-N
MW400.48 g/mol
LogP4.29
Rot. Bonds8

About ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate

ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate (PubChem CID 7207390) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate
PubChem CID7207390
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Nameethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate
SMILESCCC[C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1F)C(=O)OCC
InChIInChI=1S/C20H21FN4O2S/c1-3-8-17(19(26)27-4-2)28-20-24-23-18(14-9-7-12-22-13-14)25(20)16-11-6-5-10-15(16)21/h5-7,9-13,17H,3-4,8H2,1-2H3/t17-/m0/s1
InChIKeyINVYVELZQIDVJH-KRWDZBQOSA-N
XLogP4.29
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7207384
3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2538994
3-[5-(2-ethoxyethylsulfanyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2452203
ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate
CID 7207549
N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2081775
2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2536368
2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 7207921
methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1431748
(2R)-N-carbamoyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2082474
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41298299
(2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2547752

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
The IUPAC name of ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate (CID 7207390) is ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
The canonical SMILES for ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate is CCC[C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1F)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
The InChIKey is INVYVELZQIDVJH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-3-8-17(19(26)27-4-2)28-20-24-23-18(14-9-7-12-22-13-14)25(20)16-11-6-5-10-15(16)21/h5-7,9-13,17H,3-4,8H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate?
ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate has a molecular weight of 400.48 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate is sourced from PubChem (CID 7207390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).