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

C16H25N5S2 — CID 78883168

IUPAC3-tert-butyl-5-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCc2csc(C3CCCCC3)n2)n1N
InChIInChI=1S/C16H25N5S2/c1-16(2,3)14-19-20-15(21(14)17)23-10-12-9-22-13(18-12)11-7-5-4-6-8-11/h9,11H,4-8,10,17H2,1-3H3
InChIKeyTYOABOPVFSVQSF-UHFFFAOYSA-N
MW351.55 g/mol
LogP4.09
Rot. Bonds4

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

3-tert-butyl-5-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 78883168) has the molecular formula C16H25N5S2 and a molecular weight of 351.55 g/mol. Its IUPAC name is 3-tert-butyl-5-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID78883168
Molecular FormulaC16H25N5S2
Molecular Weight351.55 g/mol
Exact Mass351.16
IUPAC Name3-tert-butyl-5-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCc2csc(C3CCCCC3)n2)n1N
InChIInChI=1S/C16H25N5S2/c1-16(2,3)14-19-20-15(21(14)17)23-10-12-9-22-13(18-12)11-7-5-4-6-8-11/h9,11H,4-8,10,17H2,1-3H3
InChIKeyTYOABOPVFSVQSF-UHFFFAOYSA-N
XLogP4.09
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 78883168) is 3-tert-butyl-5-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is CC(C)(C)c1nnc(SCc2csc(C3CCCCC3)n2)n1N.
What is the InChIKey of 3-tert-butyl-5-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is TYOABOPVFSVQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5S2/c1-16(2,3)14-19-20-15(21(14)17)23-10-12-9-22-13(18-12)11-7-5-4-6-8-11/h9,11H,4-8,10,17H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-tert-butyl-5-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 351.55 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 78883168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).