3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide

C28H27ClFN5O3S — CID 42746682

IUPAC3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H27ClFN5O3S/c1-28(2,18-29)26(36)31-24(16-19-6-4-3-5-7-19)25-32-33-27(39-17-20-8-10-21(30)11-9-20)34(25)22-12-14-23(15-13-22)35(37)38/h3-15,24H,16-18H2,1-2H3,(H,31,36)
InChIKeyPNJSOIYECDNKRX-UHFFFAOYSA-N
MW568.07 g/mol
LogP6.27
Rot. Bonds11

About 3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide

3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide (PubChem CID 42746682) has the molecular formula C28H27ClFN5O3S and a molecular weight of 568.07 g/mol. Its IUPAC name is 3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide
PubChem CID42746682
Molecular FormulaC28H27ClFN5O3S
Molecular Weight568.07 g/mol
Exact Mass567.15
IUPAC Name3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H27ClFN5O3S/c1-28(2,18-29)26(36)31-24(16-19-6-4-3-5-7-19)25-32-33-27(39-17-20-8-10-21(30)11-9-20)34(25)22-12-14-23(15-13-22)35(37)38/h3-15,24H,16-18H2,1-2H3,(H,31,36)
InChIKeyPNJSOIYECDNKRX-UHFFFAOYSA-N
XLogP6.27
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.07
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
CID 42746698
(E)-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 42746697
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea
CID 3892374
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide
CID 42746692
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 4045549
N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,6-dimethoxybenzamide
CID 42748697
2,5-dichloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 3950502
3-fluoro-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 4519304
2-fluoro-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3303557
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-methylbutanamide
CID 42745886
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide
CID 42745864
1-(4-ethylphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42747035

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide (CID 42746682) is 3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide is CC(C)(CCl)C(=O)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide?
The InChIKey is PNJSOIYECDNKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O3S/c1-28(2,18-29)26(36)31-24(16-19-6-4-3-5-7-19)25-32-33-27(39-17-20-8-10-21(30)11-9-20)34(25)22-12-14-23(15-13-22)35(37)38/h3-15,24H,16-18H2,1-2H3,(H,31,36).
What are the key properties of 3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide?
3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide has a molecular weight of 568.07 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 42746682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).