2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide

C20H27FN4O2S — CID 7758028

IUPAC2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1
InChIInChI=1S/C20H27FN4O2S/c1-3-16(4-2)22-18(26)13-28-20-24-23-19(14-7-9-15(21)10-8-14)25(20)12-17-6-5-11-27-17/h7-10,16-17H,3-6,11-13H2,1-2H3,(H,22,26)/t17-/m1/s1
InChIKeyXSWMNVJHBOMXMK-QGZVFWFLSA-N
MW406.53 g/mol
LogP3.66
Rot. Bonds9

About 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide

2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide (PubChem CID 7758028) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
PubChem CID7758028
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1
InChIInChI=1S/C20H27FN4O2S/c1-3-16(4-2)22-18(26)13-28-20-24-23-19(14-7-9-15(21)10-8-14)25(20)12-17-6-5-11-27-17/h7-10,16-17H,3-6,11-13H2,1-2H3,(H,22,26)/t17-/m1/s1
InChIKeyXSWMNVJHBOMXMK-QGZVFWFLSA-N
XLogP3.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113640
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 55342258
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4022518
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7252258
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 17484506
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98291617
N-(3,5-dichlorophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113601
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7758021
propan-2-yl 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55309856
N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 5200996
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide (CID 7758028) is 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
The InChIKey is XSWMNVJHBOMXMK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c1-3-16(4-2)22-18(26)13-28-20-24-23-19(14-7-9-15(21)10-8-14)25(20)12-17-6-5-11-27-17/h7-10,16-17H,3-6,11-13H2,1-2H3,(H,22,26)/t17-/m1/s1.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide has a molecular weight of 406.53 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 7758028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).