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

C13H18N4S — CID 4068684

IUPAC3-[(4-tert-butylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCC(C)(C)c1ccc(CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C13H18N4S/c1-13(2,3)10-6-4-9(5-7-10)8-18-12-15-11(14)16-17-12/h4-7H,8H2,1-3H3,(H3,14,15,16,17)
InChIKeyUSQNYJOYHRFQFJ-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.98
Rot. Bonds3

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

3-[(4-tert-butylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 4068684) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID4068684
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name3-[(4-tert-butylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCC(C)(C)c1ccc(CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C13H18N4S/c1-13(2,3)10-6-4-9(5-7-10)8-18-12-15-11(14)16-17-12/h4-7H,8H2,1-3H3,(H3,14,15,16,17)
InChIKeyUSQNYJOYHRFQFJ-UHFFFAOYSA-N
XLogP2.98
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 4068684) is 3-[(4-tert-butylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is CC(C)(C)c1ccc(CSc2n[nH]c(N)n2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is USQNYJOYHRFQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-13(2,3)10-6-4-9(5-7-10)8-18-12-15-11(14)16-17-12/h4-7H,8H2,1-3H3,(H3,14,15,16,17).
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(4-tert-butylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 262.38 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 4068684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).