N-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C11H12F3N5OS2 — CID 47069702

IUPACN-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(C)c1nc(CSc2nnc(C(F)(F)F)n2C)cs1
InChIInChI=1S/C11H12F3N5OS2/c1-6(20)18(2)9-15-7(4-21-9)5-22-10-17-16-8(19(10)3)11(12,13)14/h4H,5H2,1-3H3
InChIKeyPOIGEILXWBAIHV-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.57
Rot. Bonds4

About N-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 47069702) has the molecular formula C11H12F3N5OS2 and a molecular weight of 351.38 g/mol. Its IUPAC name is N-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID47069702
Molecular FormulaC11H12F3N5OS2
Molecular Weight351.38 g/mol
Exact Mass351.04
IUPAC NameN-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(C)c1nc(CSc2nnc(C(F)(F)F)n2C)cs1
InChIInChI=1S/C11H12F3N5OS2/c1-6(20)18(2)9-15-7(4-21-9)5-22-10-17-16-8(19(10)3)11(12,13)14/h4H,5H2,1-3H3
InChIKeyPOIGEILXWBAIHV-UHFFFAOYSA-N
XLogP2.57
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 47069702) is N-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(C)c1nc(CSc2nnc(C(F)(F)F)n2C)cs1.
What is the InChIKey of N-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is POIGEILXWBAIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5OS2/c1-6(20)18(2)9-15-7(4-21-9)5-22-10-17-16-8(19(10)3)11(12,13)14/h4H,5H2,1-3H3.
What are the key properties of N-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
N-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 351.38 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 47069702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).