3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane

C17H24N6S — CID 71281487

IUPAC3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane
SMILESC.CC(C)(C)c1nc(SCn2cc(Cc3ccccc3)nn2)n[nH]1
InChIInChI=1S/C16H20N6S.CH4/c1-16(2,3)14-17-15(20-19-14)23-11-22-10-13(18-21-22)9-12-7-5-4-6-8-12;/h4-8,10H,9,11H2,1-3H3,(H,17,19,20);1H4
InChIKeyJLXFCZJHTKNUQL-UHFFFAOYSA-N
MW344.49 g/mol
LogP3.67
Rot. Bonds5

About 3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane

3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane (PubChem CID 71281487) has the molecular formula C17H24N6S and a molecular weight of 344.49 g/mol. Its IUPAC name is 3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane.

Molecular Properties

Compound Name3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane
PubChem CID71281487
Molecular FormulaC17H24N6S
Molecular Weight344.49 g/mol
Exact Mass344.18
IUPAC Name3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane
SMILESC.CC(C)(C)c1nc(SCn2cc(Cc3ccccc3)nn2)n[nH]1
InChIInChI=1S/C16H20N6S.CH4/c1-16(2,3)14-17-15(20-19-14)23-11-22-10-13(18-21-22)9-12-7-5-4-6-8-12;/h4-8,10H,9,11H2,1-3H3,(H,17,19,20);1H4
InChIKeyJLXFCZJHTKNUQL-UHFFFAOYSA-N
XLogP3.67
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane?
The IUPAC name of 3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane (CID 71281487) is 3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane.
What is the SMILES notation for 3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane?
The canonical SMILES for 3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane is C.CC(C)(C)c1nc(SCn2cc(Cc3ccccc3)nn2)n[nH]1.
What is the InChIKey of 3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane?
The InChIKey is JLXFCZJHTKNUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S.CH4/c1-16(2,3)14-17-15(20-19-14)23-11-22-10-13(18-21-22)9-12-7-5-4-6-8-12;/h4-8,10H,9,11H2,1-3H3,(H,17,19,20);1H4.
What are the key properties of 3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane?
3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane has a molecular weight of 344.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane is sourced from PubChem (CID 71281487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).