3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C14H20N4S — CID 29178735

IUPAC3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1cccc(CSc2nnc(C(C)(C)C)n2N)c1
InChIInChI=1S/C14H20N4S/c1-10-6-5-7-11(8-10)9-19-13-17-16-12(18(13)15)14(2,3)4/h5-8H,9,15H2,1-4H3
InChIKeyAWFVGVGBBDICPA-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.89
Rot. Bonds3

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

3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 29178735) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID29178735
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1cccc(CSc2nnc(C(C)(C)C)n2N)c1
InChIInChI=1S/C14H20N4S/c1-10-6-5-7-11(8-10)9-19-13-17-16-12(18(13)15)14(2,3)4/h5-8H,9,15H2,1-4H3
InChIKeyAWFVGVGBBDICPA-UHFFFAOYSA-N
XLogP2.89
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 29178735) is 3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Cc1cccc(CSc2nnc(C(C)(C)C)n2N)c1.
What is the InChIKey of 3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is AWFVGVGBBDICPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-10-6-5-7-11(8-10)9-19-13-17-16-12(18(13)15)14(2,3)4/h5-8H,9,15H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 276.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 29178735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).