7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

C14H11ClF3N5O3S — CID 169267974

IUPAC7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(C(F)(F)F)c(Cl)c(SC[C@H](CO)n3ccnn3)c2[nH]1
InChIInChI=1S/C14H11ClF3N5O3S/c15-9-8(14(16,17)18)3-7-10(20-13(26)21-12(7)25)11(9)27-5-6(4-24)23-2-1-19-22-23/h1-3,6,24H,4-5H2,(H2,20,21,25,26)/t6-/m0/s1
InChIKeyKUWULQHUEDEBJX-LURJTMIESA-N
MW421.79 g/mol
LogP1.81
Rot. Bonds5

About 7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 169267974) has the molecular formula C14H11ClF3N5O3S and a molecular weight of 421.79 g/mol. Its IUPAC name is 7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID169267974
Molecular FormulaC14H11ClF3N5O3S
Molecular Weight421.79 g/mol
Exact Mass421.02
IUPAC Name7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(C(F)(F)F)c(Cl)c(SC[C@H](CO)n3ccnn3)c2[nH]1
InChIInChI=1S/C14H11ClF3N5O3S/c15-9-8(14(16,17)18)3-7-10(20-13(26)21-12(7)25)11(9)27-5-6(4-24)23-2-1-19-22-23/h1-3,6,24H,4-5H2,(H2,20,21,25,26)/t6-/m0/s1
InChIKeyKUWULQHUEDEBJX-LURJTMIESA-N
XLogP1.81
TPSA116.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 170319879
CID 169267971
CID 169267971
7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 170319883
7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164542099
7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164541921
7-bromo-8-fluoro-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164904477
7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164541396
8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 175797291
6-chloro-7-(3-chloro-4-fluorophenyl)-8-[(2S)-3-hydroxy-2-methoxypropyl]sulfanyl-1H-quinazoline-2,4-dione
CID 164740101
3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid
CID 156507181
6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione
CID 156520097
8-chloro-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 156808240

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 169267974) is 7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is O=c1[nH]c(=O)c2cc(C(F)(F)F)c(Cl)c(SC[C@H](CO)n3ccnn3)c2[nH]1.
What is the InChIKey of 7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is KUWULQHUEDEBJX-LURJTMIESA-N. The full InChI is InChI=1S/C14H11ClF3N5O3S/c15-9-8(14(16,17)18)3-7-10(20-13(26)21-12(7)25)11(9)27-5-6(4-24)23-2-1-19-22-23/h1-3,6,24H,4-5H2,(H2,20,21,25,26)/t6-/m0/s1.
What are the key properties of 7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 421.79 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 169267974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).