6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide

C17H17F3N6O2S — CID 55589451

IUPAC6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C17H17F3N6O2S/c18-17(19,20)14-23-15(25-24-14)22-12(27)8-2-1-5-9-26-13(28)10-6-3-4-7-11(10)21-16(26)29/h3-4,6-7H,1-2,5,8-9H2,(H,21,29)(H2,22,23,24,25,27)
InChIKeySIWVPCZENRIAMU-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.40
Rot. Bonds7

About 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide

6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide (PubChem CID 55589451) has the molecular formula C17H17F3N6O2S and a molecular weight of 426.42 g/mol. Its IUPAC name is 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide.

Molecular Properties

Compound Name6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide
PubChem CID55589451
Molecular FormulaC17H17F3N6O2S
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C17H17F3N6O2S/c18-17(19,20)14-23-15(25-24-14)22-12(27)8-2-1-5-9-26-13(28)10-6-3-4-7-11(10)21-16(26)29/h3-4,6-7H,1-2,5,8-9H2,(H,21,29)(H2,22,23,24,25,27)
InChIKeySIWVPCZENRIAMU-UHFFFAOYSA-N
XLogP3.40
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 30550914
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 56543554
N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 46672454
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide
CID 112803513
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide
CID 78805803
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24550344
N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24535994
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246

Frequently Asked Questions

What is the IUPAC name of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide?
The IUPAC name of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide (CID 55589451) is 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide.
What is the SMILES notation for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide?
The canonical SMILES for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide is O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide?
The InChIKey is SIWVPCZENRIAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O2S/c18-17(19,20)14-23-15(25-24-14)22-12(27)8-2-1-5-9-26-13(28)10-6-3-4-7-11(10)21-16(26)29/h3-4,6-7H,1-2,5,8-9H2,(H,21,29)(H2,22,23,24,25,27).
What are the key properties of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide?
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide has a molecular weight of 426.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide is sourced from PubChem (CID 55589451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).