3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C11H12ClFN4OS — CID 66079478

IUPAC3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2cc(F)c(Cl)cc2N)n[nH]c1=O
InChIInChI=1S/C11H12ClFN4OS/c1-5(2)17-10(18)15-16-11(17)19-9-4-7(13)6(12)3-8(9)14/h3-5H,14H2,1-2H3,(H,15,18)
InChIKeyFJTOOMNDUOLGGK-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.68
Rot. Bonds3

About 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 66079478) has the molecular formula C11H12ClFN4OS and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID66079478
Molecular FormulaC11H12ClFN4OS
Molecular Weight302.76 g/mol
Exact Mass302.04
IUPAC Name3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2cc(F)c(Cl)cc2N)n[nH]c1=O
InChIInChI=1S/C11H12ClFN4OS/c1-5(2)17-10(18)15-16-11(17)19-9-4-7(13)6(12)3-8(9)14/h3-5H,14H2,1-2H3,(H,15,18)
InChIKeyFJTOOMNDUOLGGK-UHFFFAOYSA-N
XLogP2.68
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 62882828
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CID 62883369
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CID 62883546
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CID 62884762

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 66079478) is 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2cc(F)c(Cl)cc2N)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is FJTOOMNDUOLGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4OS/c1-5(2)17-10(18)15-16-11(17)19-9-4-7(13)6(12)3-8(9)14/h3-5H,14H2,1-2H3,(H,15,18).
What are the key properties of 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 302.76 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 66079478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).