2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

C22H21FN4S — CID 112797654

IUPAC2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESCC(C)Cn1c(SCc2ccc3ccccc3n2)nnc1-c1ccccc1F
InChIInChI=1S/C22H21FN4S/c1-15(2)13-27-21(18-8-4-5-9-19(18)23)25-26-22(27)28-14-17-12-11-16-7-3-6-10-20(16)24-17/h3-12,15H,13-14H2,1-2H3
InChIKeyKQNYSKUMCVULLZ-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.58
Rot. Bonds6

About 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (PubChem CID 112797654) has the molecular formula C22H21FN4S and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
PubChem CID112797654
Molecular FormulaC22H21FN4S
Molecular Weight392.50 g/mol
Exact Mass392.15
IUPAC Name2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESCC(C)Cn1c(SCc2ccc3ccccc3n2)nnc1-c1ccccc1F
InChIInChI=1S/C22H21FN4S/c1-15(2)13-27-21(18-8-4-5-9-19(18)23)25-26-22(27)28-14-17-12-11-16-7-3-6-10-20(16)24-17/h3-12,15H,13-14H2,1-2H3
InChIKeyKQNYSKUMCVULLZ-UHFFFAOYSA-N
XLogP5.58
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 26235965
5-(2-chlorophenyl)-3-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661576
2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42897900
2-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 3284307
1-cyclopropyl-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
CID 86922258
2-(2-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 112773919
N-butan-2-yl-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5029147
N-benzyl-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2578085
2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27930802
1-(5-chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18279377
N-(3,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2341006
N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3691999

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (CID 112797654) is 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is CC(C)Cn1c(SCc2ccc3ccccc3n2)nnc1-c1ccccc1F.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The InChIKey is KQNYSKUMCVULLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4S/c1-15(2)13-27-21(18-8-4-5-9-19(18)23)25-26-22(27)28-14-17-12-11-16-7-3-6-10-20(16)24-17/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline has a molecular weight of 392.50 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is sourced from PubChem (CID 112797654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).