N-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H25FN4O3S — CID 3181143

IUPACN-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(COc2cccc3ccccc23)n1CC1CCCO1)Nc1cccc(F)c1
InChIInChI=1S/C26H25FN4O3S/c27-19-8-4-9-20(14-19)28-25(32)17-35-26-30-29-24(31(26)15-21-10-5-13-33-21)16-34-23-12-3-7-18-6-1-2-11-22(18)23/h1-4,6-9,11-12,14,21H,5,10,13,15-17H2,(H,28,32)
InChIKeyIYSQISAPSCGQTR-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.06
Rot. Bonds9

About N-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3181143) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3181143
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC NameN-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(COc2cccc3ccccc23)n1CC1CCCO1)Nc1cccc(F)c1
InChIInChI=1S/C26H25FN4O3S/c27-19-8-4-9-20(14-19)28-25(32)17-35-26-30-29-24(31(26)15-21-10-5-13-33-21)16-34-23-12-3-7-18-6-1-2-11-22(18)23/h1-4,6-9,11-12,14,21H,5,10,13,15-17H2,(H,28,32)
InChIKeyIYSQISAPSCGQTR-UHFFFAOYSA-N
XLogP5.06
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3142740
N-(2,5-dimethoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3181148
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4513073
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113713
N-benzyl-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168412
N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 996671
N-(3-chloro-4-fluorophenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716289
2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3504498
2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1176792
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41070873
N-(3-chlorophenyl)-2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3215001
N-(3-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2275328

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3181143) is N-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(COc2cccc3ccccc23)n1CC1CCCO1)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IYSQISAPSCGQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c27-19-8-4-9-20(14-19)28-25(32)17-35-26-30-29-24(31(26)15-21-10-5-13-33-21)16-34-23-12-3-7-18-6-1-2-11-22(18)23/h1-4,6-9,11-12,14,21H,5,10,13,15-17H2,(H,28,32).
What are the key properties of N-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 492.58 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3181143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).