N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H15ClF3N7O3S — CID 4501079

IUPACN-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C17H15ClF3N7O3S/c1-3-27-15(12-7-13(17(19,20)21)25-26(12)2)23-24-16(27)32-8-14(29)22-9-4-5-10(18)11(6-9)28(30)31/h4-7H,3,8H2,1-2H3,(H,22,29)
InChIKeySHERWEXHKAMSNA-UHFFFAOYSA-N
MW489.87 g/mol
LogP4.01
Rot. Bonds7

About N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4501079) has the molecular formula C17H15ClF3N7O3S and a molecular weight of 489.87 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4501079
Molecular FormulaC17H15ClF3N7O3S
Molecular Weight489.87 g/mol
Exact Mass489.06
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C17H15ClF3N7O3S/c1-3-27-15(12-7-13(17(19,20)21)25-26(12)2)23-24-16(27)32-8-14(29)22-9-4-5-10(18)11(6-9)28(30)31/h4-7H,3,8H2,1-2H3,(H,22,29)
InChIKeySHERWEXHKAMSNA-UHFFFAOYSA-N
XLogP4.01
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.87
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(4-ethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4501085
N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4633856
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 41232108
N-(4-chloro-3-nitrophenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19637339
N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19641802
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 112782777
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 2617180
N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716124
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 41382099
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 5041050
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 35975991
2-[[5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19729231

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4501079) is N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1cc(C(F)(F)F)nn1C.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SHERWEXHKAMSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N7O3S/c1-3-27-15(12-7-13(17(19,20)21)25-26(12)2)23-24-16(27)32-8-14(29)22-9-4-5-10(18)11(6-9)28(30)31/h4-7H,3,8H2,1-2H3,(H,22,29).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.87 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4501079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).