N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C23H25FN4O2S — CID 42975549

IUPACN-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C23H25FN4O2S/c1-2-27(19-7-4-3-5-8-19)21(29)16-31-23-26-25-22(17-10-12-18(24)13-11-17)28(23)15-20-9-6-14-30-20/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3
InChIKeyCGMQXPRJMGSPQS-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.41
Rot. Bonds8

About N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 42975549) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID42975549
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC NameN-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C23H25FN4O2S/c1-2-27(19-7-4-3-5-8-19)21(29)16-31-23-26-25-22(17-10-12-18(24)13-11-17)28(23)15-20-9-6-14-30-20/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3
InChIKeyCGMQXPRJMGSPQS-UHFFFAOYSA-N
XLogP4.41
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7758021
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
N-ethyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 51141535
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 41083523
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7758028
propan-2-yl 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55309856
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-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 60601020
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7252258
3-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 41105157
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 55342258

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 42975549) is N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1)c1ccccc1.
What is the InChIKey of N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is CGMQXPRJMGSPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-2-27(19-7-4-3-5-8-19)21(29)16-31-23-26-25-22(17-10-12-18(24)13-11-17)28(23)15-20-9-6-14-30-20/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3.
What are the key properties of N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 440.54 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 42975549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).