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

C13H17ClN4S — CID 29178729

IUPAC3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCc2ccc(Cl)cc2)n1N
InChIInChI=1S/C13H17ClN4S/c1-13(2,3)11-16-17-12(18(11)15)19-8-9-4-6-10(14)7-5-9/h4-7H,8,15H2,1-3H3
InChIKeyDYYIDIIDLVCYDX-UHFFFAOYSA-N
MW296.83 g/mol
LogP3.24
Rot. Bonds3

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

3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 29178729) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID29178729
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC Name3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCc2ccc(Cl)cc2)n1N
InChIInChI=1S/C13H17ClN4S/c1-13(2,3)11-16-17-12(18(11)15)19-8-9-4-6-10(14)7-5-9/h4-7H,8,15H2,1-3H3
InChIKeyDYYIDIIDLVCYDX-UHFFFAOYSA-N
XLogP3.24
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 53.24
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-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 29178729) is 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CC(C)(C)c1nnc(SCc2ccc(Cl)cc2)n1N.
What is the InChIKey of 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is DYYIDIIDLVCYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S/c1-13(2,3)11-16-17-12(18(11)15)19-8-9-4-6-10(14)7-5-9/h4-7H,8,15H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 296.83 g/mol, XLogP of 3.24, 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-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 29178729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).