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

C25H23N5O4S — CID 3142452

IUPACN-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1CC1CCCO1)Nc1cccc2ccccc12
InChIInChI=1S/C25H23N5O4S/c31-23(26-22-9-3-6-17-5-1-2-8-21(17)22)16-35-25-28-27-24(29(25)15-20-7-4-14-34-20)18-10-12-19(13-11-18)30(32)33/h1-3,5-6,8-13,20H,4,7,14-16H2,(H,26,31)
InChIKeyBEZRAEWKXFXHRN-UHFFFAOYSA-N
MW489.56 g/mol
LogP4.92
Rot. Bonds8

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

N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3142452) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3142452
Molecular FormulaC25H23N5O4S
Molecular Weight489.56 g/mol
Exact Mass489.15
IUPAC NameN-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1CC1CCCO1)Nc1cccc2ccccc12
InChIInChI=1S/C25H23N5O4S/c31-23(26-22-9-3-6-17-5-1-2-8-21(17)22)16-35-25-28-27-24(29(25)15-20-7-4-14-34-20)18-10-12-19(13-11-18)30(32)33/h1-3,5-6,8-13,20H,4,7,14-16H2,(H,26,31)
InChIKeyBEZRAEWKXFXHRN-UHFFFAOYSA-N
XLogP4.92
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1134929
methyl 2-[[5-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1134928
3-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3167968
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylacetamide
CID 41129702
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3142455
N-(2-methoxy-4-nitrophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40652193
N-(2-chlorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162724
N-(2-chlorophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162723
1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3167963
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 42930887
2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3532815
N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24573498

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3142452) is N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1CC1CCCO1)Nc1cccc2ccccc12.
What is the InChIKey of N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BEZRAEWKXFXHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S/c31-23(26-22-9-3-6-17-5-1-2-8-21(17)22)16-35-25-28-27-24(29(25)15-20-7-4-14-34-20)18-10-12-19(13-11-18)30(32)33/h1-3,5-6,8-13,20H,4,7,14-16H2,(H,26,31).
What are the key properties of N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.56 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3142452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).