2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole

C12H13F3N8S — CID 72876991

IUPAC2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCc1nc(-c2nc(CCn3nnnc3C)n(CC(F)(F)F)n2)cs1
InChIInChI=1S/C12H13F3N8S/c1-7-18-20-21-22(7)4-3-10-17-11(9-5-24-8(2)16-9)19-23(10)6-12(13,14)15/h5H,3-4,6H2,1-2H3
InChIKeyXGHRIDZGOISKKI-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.81
Rot. Bonds5

About 2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole

2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 72876991) has the molecular formula C12H13F3N8S and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID72876991
Molecular FormulaC12H13F3N8S
Molecular Weight358.35 g/mol
Exact Mass358.09
IUPAC Name2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCc1nc(-c2nc(CCn3nnnc3C)n(CC(F)(F)F)n2)cs1
InChIInChI=1S/C12H13F3N8S/c1-7-18-20-21-22(7)4-3-10-17-11(9-5-24-8(2)16-9)19-23(10)6-12(13,14)15/h5H,3-4,6H2,1-2H3
InChIKeyXGHRIDZGOISKKI-UHFFFAOYSA-N
XLogP1.81
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole (CID 72876991) is 2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole is Cc1nc(-c2nc(CCn3nnnc3C)n(CC(F)(F)F)n2)cs1.
What is the InChIKey of 2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is XGHRIDZGOISKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N8S/c1-7-18-20-21-22(7)4-3-10-17-11(9-5-24-8(2)16-9)19-23(10)6-12(13,14)15/h5H,3-4,6H2,1-2H3.
What are the key properties of 2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 358.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-[2-(5-methyltetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 72876991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).