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

C17H13F6N5OS2 — CID 2809542

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2C)cs1
InChIInChI=1S/C17H13F6N5OS2/c1-8-24-12(6-30-8)14-26-27-15(28(14)2)31-7-13(29)25-11-4-9(16(18,19)20)3-10(5-11)17(21,22)23/h3-6H,7H2,1-2H3,(H,25,29)
InChIKeyKNMMKFSQUBSSAD-UHFFFAOYSA-N
MW481.45 g/mol
LogP5.02
Rot. Bonds5

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

N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2809542) has the molecular formula C17H13F6N5OS2 and a molecular weight of 481.45 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2809542
Molecular FormulaC17H13F6N5OS2
Molecular Weight481.45 g/mol
Exact Mass481.05
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2C)cs1
InChIInChI=1S/C17H13F6N5OS2/c1-8-24-12(6-30-8)14-26-27-15(28(14)2)31-7-13(29)25-11-4-9(16(18,19)20)3-10(5-11)17(21,22)23/h3-6H,7H2,1-2H3,(H,25,29)
InChIKeyKNMMKFSQUBSSAD-UHFFFAOYSA-N
XLogP5.02
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2809542) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1nc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2C)cs1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KNMMKFSQUBSSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N5OS2/c1-8-24-12(6-30-8)14-26-27-15(28(14)2)31-7-13(29)25-11-4-9(16(18,19)20)3-10(5-11)17(21,22)23/h3-6H,7H2,1-2H3,(H,25,29).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 481.45 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2809542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).