4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C17H12F3N5OS — CID 1446120

IUPAC4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESNn1c(=O)c2ccccc2n2c(SCc3ccc(C(F)(F)F)cc3)nnc12
InChIInChI=1S/C17H12F3N5OS/c18-17(19,20)11-7-5-10(6-8-11)9-27-16-23-22-15-24(16)13-4-2-1-3-12(13)14(26)25(15)21/h1-8H,9,21H2
InChIKeyCCNCNPDCPOSHTA-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.07
Rot. Bonds3

About 4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 1446120) has the molecular formula C17H12F3N5OS and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID1446120
Molecular FormulaC17H12F3N5OS
Molecular Weight391.38 g/mol
Exact Mass391.07
IUPAC Name4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESNn1c(=O)c2ccccc2n2c(SCc3ccc(C(F)(F)F)cc3)nnc12
InChIInChI=1S/C17H12F3N5OS/c18-17(19,20)11-7-5-10(6-8-11)9-27-16-23-22-15-24(16)13-4-2-1-3-12(13)14(26)25(15)21/h1-8H,9,21H2
InChIKeyCCNCNPDCPOSHTA-UHFFFAOYSA-N
XLogP3.07
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one 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

N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2429151
2-[(5-Oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493330
4-Amino-1-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 1993191
4-Amino-1-((Z)-3-chloro-but-2-enylsulfanyl)-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 719126
1-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethylsulfanyl]-4-ethyl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 649447
4-amino-1-(benzylthio)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
CID 969752
7-[(5-Oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2110751
2-[(5-Oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2413312
1-Phenacylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493568
4-[(4-Methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2999270
2-[(5-Oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 4820009
2-(4-Ethyl-5-oxo-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinazolin-1-ylsulfanyl)-acetamide
CID 1434400

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 1446120) is 4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Nn1c(=O)c2ccccc2n2c(SCc3ccc(C(F)(F)F)cc3)nnc12.
What is the InChIKey of 4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is CCNCNPDCPOSHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5OS/c18-17(19,20)11-7-5-10(6-8-11)9-27-16-23-22-15-24(16)13-4-2-1-3-12(13)14(26)25(15)21/h1-8H,9,21H2.
What are the key properties of 4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 391.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 1446120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).