4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole

C12H18N4S — CID 71855937

IUPAC4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole
SMILESCc1nc(C)n(Cc2nc(C(C)(C)C)cs2)n1
InChIInChI=1S/C12H18N4S/c1-8-13-9(2)16(15-8)6-11-14-10(7-17-11)12(3,4)5/h7H,6H2,1-5H3
InChIKeyUVQHQJHGUCJVPO-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.70
Rot. Bonds2

About 4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole

4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole (PubChem CID 71855937) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole
PubChem CID71855937
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole
SMILESCc1nc(C)n(Cc2nc(C(C)(C)C)cs2)n1
InChIInChI=1S/C12H18N4S/c1-8-13-9(2)16(15-8)6-11-14-10(7-17-11)12(3,4)5/h7H,6H2,1-5H3
InChIKeyUVQHQJHGUCJVPO-UHFFFAOYSA-N
XLogP2.70
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole with MolForge

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

Launch Full Analysis

Related Compounds

CID 56706870
CID 56706870
CID 71972043
CID 71972043
CID 75417349
CID 75417349
CID 75425630
CID 75425630
CID 84587424
CID 84587424
CID 86795149
CID 86795149
CID 86795192
CID 86795192
CID 72867115
CID 72867115
CID 72920216
CID 72920216
CID 71855811
CID 71855811
CID 18708291
CID 18708291
CID 57625668
CID 57625668

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole (CID 71855937) is 4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole is Cc1nc(C)n(Cc2nc(C(C)(C)C)cs2)n1.
What is the InChIKey of 4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole?
The InChIKey is UVQHQJHGUCJVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-8-13-9(2)16(15-8)6-11-14-10(7-17-11)12(3,4)5/h7H,6H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole?
4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole has a molecular weight of 250.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 71855937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).