4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C17H16F3N5OS2 — CID 56536630

IUPAC4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCc1n[nH]c(=S)n1C
InChIInChI=1S/C17H16F3N5OS2/c1-9-13(14(26)21-8-7-12-23-24-16(27)25(12)2)28-15(22-9)10-3-5-11(6-4-10)17(18,19)20/h3-6H,7-8H2,1-2H3,(H,21,26)(H,24,27)
InChIKeyBEWMVQRSNBNEFR-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.90
Rot. Bonds5

About 4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 56536630) has the molecular formula C17H16F3N5OS2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID56536630
Molecular FormulaC17H16F3N5OS2
Molecular Weight427.48 g/mol
Exact Mass427.07
IUPAC Name4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCc1n[nH]c(=S)n1C
InChIInChI=1S/C17H16F3N5OS2/c1-9-13(14(26)21-8-7-12-23-24-16(27)25(12)2)28-15(22-9)10-3-5-11(6-4-10)17(18,19)20/h3-6H,7-8H2,1-2H3,(H,21,26)(H,24,27)
InChIKeyBEWMVQRSNBNEFR-UHFFFAOYSA-N
XLogP3.90
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 56536630) is 4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCc1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is BEWMVQRSNBNEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5OS2/c1-9-13(14(26)21-8-7-12-23-24-16(27)25(12)2)28-15(22-9)10-3-5-11(6-4-10)17(18,19)20/h3-6H,7-8H2,1-2H3,(H,21,26)(H,24,27).
What are the key properties of 4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 56536630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).