3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole

C20H21ClN4O2S — CID 10070562

IUPAC3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
SMILESCCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21ClN4O2S/c1-2-3-4-19-22-23-20(28-14-16-5-9-17(21)10-6-16)24(19)13-15-7-11-18(12-8-15)25(26)27/h5-12H,2-4,13-14H2,1H3
InChIKeyGTCNGRXSTDUFRH-UHFFFAOYSA-N
MW416.93 g/mol
LogP5.52
Rot. Bonds9

About 3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole

3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole (PubChem CID 10070562) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
PubChem CID10070562
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
SMILESCCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21ClN4O2S/c1-2-3-4-19-22-23-20(28-14-16-5-9-17(21)10-6-16)24(19)13-15-7-11-18(12-8-15)25(26)27/h5-12H,2-4,13-14H2,1H3
InChIKeyGTCNGRXSTDUFRH-UHFFFAOYSA-N
XLogP5.52
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.93
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-butyl-4-[(4-nitrophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 10366493
3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10409437
2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 10361348
3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746471
2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide
CID 19802748
3-[(4-chlorophenoxy)methyl]-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4641181
[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314052
3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 7559288
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980
3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10470521
3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
CID 14661721
4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155532682

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole (CID 10070562) is 3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole is CCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
The InChIKey is GTCNGRXSTDUFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-2-3-4-19-22-23-20(28-14-16-5-9-17(21)10-6-16)24(19)13-15-7-11-18(12-8-15)25(26)27/h5-12H,2-4,13-14H2,1H3.
What are the key properties of 3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole has a molecular weight of 416.93 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 10070562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).