3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine

C21H21N7O3S — CID 39060337

IUPAC3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3nc(-c4cccc([N+](=O)[O-])c4)no3)n2N)cc1
InChIInChI=1S/C21H21N7O3S/c1-21(2,3)15-9-7-13(8-10-15)19-24-25-20(27(19)22)32-12-17-23-18(26-31-17)14-5-4-6-16(11-14)28(29)30/h4-11H,12,22H2,1-3H3
InChIKeyCABXZDUACPMVLY-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.21
Rot. Bonds6

About 3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine

3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 39060337) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID39060337
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1ccc(-c2nnc(SCc3nc(-c4cccc([N+](=O)[O-])c4)no3)n2N)cc1
InChIInChI=1S/C21H21N7O3S/c1-21(2,3)15-9-7-13(8-10-15)19-24-25-20(27(19)22)32-12-17-23-18(26-31-17)14-5-4-6-16(11-14)28(29)30/h4-11H,12,22H2,1-3H3
InChIKeyCABXZDUACPMVLY-UHFFFAOYSA-N
XLogP4.21
TPSA138.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(4-tert-butylphenyl)-5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 55309016
5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39064805
5-(imidazo[1,5-a]pyridin-3-ylsulfanylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39066638
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8522837
4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 39069417
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 40764357
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 27716402
5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 39069481
3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601566
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 8523070
2-benzyl-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46686008
5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39073389

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 39060337) is 3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine is CC(C)(C)c1ccc(-c2nnc(SCc3nc(-c4cccc([N+](=O)[O-])c4)no3)n2N)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is CABXZDUACPMVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-21(2,3)15-9-7-13(8-10-15)19-24-25-20(27(19)22)32-12-17-23-18(26-31-17)14-5-4-6-16(11-14)28(29)30/h4-11H,12,22H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 451.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 39060337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).