3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine

C23H28N8OS — CID 55846814

IUPAC3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(C(C)C)c(OCc2nnc(SCCCc3nnnn3-c3ccccc3)n2N)c1
InChIInChI=1S/C23H28N8OS/c1-16(2)19-12-11-17(3)14-20(19)32-15-22-25-27-23(30(22)24)33-13-7-10-21-26-28-29-31(21)18-8-5-4-6-9-18/h4-6,8-9,11-12,14,16H,7,10,13,15,24H2,1-3H3
InChIKeyKWNRGJSQOXONQF-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.70
Rot. Bonds10

About 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine

3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 55846814) has the molecular formula C23H28N8OS and a molecular weight of 464.60 g/mol. Its IUPAC name is 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID55846814
Molecular FormulaC23H28N8OS
Molecular Weight464.60 g/mol
Exact Mass464.21
IUPAC Name3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(C(C)C)c(OCc2nnc(SCCCc3nnnn3-c3ccccc3)n2N)c1
InChIInChI=1S/C23H28N8OS/c1-16(2)19-12-11-17(3)14-20(19)32-15-22-25-27-23(30(22)24)33-13-7-10-21-26-28-29-31(21)18-8-5-4-6-9-18/h4-6,8-9,11-12,14,16H,7,10,13,15,24H2,1-3H3
InChIKeyKWNRGJSQOXONQF-UHFFFAOYSA-N
XLogP3.70
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 60595315
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 38977278
3-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 35619222
3-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 46429204
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 9061986
N'-[(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 40882261
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide
CID 55403156
3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24585002
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27546136
3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 33343726
3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 39534840
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
CID 27546090

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine (CID 55846814) is 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine is Cc1ccc(C(C)C)c(OCc2nnc(SCCCc3nnnn3-c3ccccc3)n2N)c1.
What is the InChIKey of 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is KWNRGJSQOXONQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8OS/c1-16(2)19-12-11-17(3)14-20(19)32-15-22-25-27-23(30(22)24)33-13-7-10-21-26-28-29-31(21)18-8-5-4-6-9-18/h4-6,8-9,11-12,14,16H,7,10,13,15,24H2,1-3H3.
What are the key properties of 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine?
3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 464.60 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 55846814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).