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

C16H14F3N5OS2 — CID 56535181

IUPAC4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1n[nH]c(=S)n1C
InChIInChI=1S/C16H14F3N5OS2/c1-8-12(13(25)20-7-11-22-23-15(26)24(11)2)27-14(21-8)9-3-5-10(6-4-9)16(17,18)19/h3-6H,7H2,1-2H3,(H,20,25)(H,23,26)
InChIKeyODXYADWYQHQRQR-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.86
Rot. Bonds4

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

4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 56535181) has the molecular formula C16H14F3N5OS2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID56535181
Molecular FormulaC16H14F3N5OS2
Molecular Weight413.45 g/mol
Exact Mass413.06
IUPAC Name4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1n[nH]c(=S)n1C
InChIInChI=1S/C16H14F3N5OS2/c1-8-12(13(25)20-7-11-22-23-15(26)24(11)2)27-14(21-8)9-3-5-10(6-4-9)16(17,18)19/h3-6H,7H2,1-2H3,(H,20,25)(H,23,26)
InChIKeyODXYADWYQHQRQR-UHFFFAOYSA-N
XLogP3.86
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.86
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-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 56535181) is 4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is ODXYADWYQHQRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5OS2/c1-8-12(13(25)20-7-11-22-23-15(26)24(11)2)27-14(21-8)9-3-5-10(6-4-9)16(17,18)19/h3-6H,7H2,1-2H3,(H,20,25)(H,23,26).
What are the key properties of 4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 56535181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).