6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one

C14H15ClFN3O2S — CID 139758249

IUPAC6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one
SMILESCC(C)Oc1cc(-c2nn(C)c(=S)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H15ClFN3O2S/c1-7(2)21-11-5-8(10(16)6-9(11)15)12-13(20)18(3)14(22)19(4)17-12/h5-7H,1-4H3
InChIKeyUXXVVSQPMZUTJZ-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.09
Rot. Bonds3

About 6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one

6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one (PubChem CID 139758249) has the molecular formula C14H15ClFN3O2S and a molecular weight of 343.81 g/mol. Its IUPAC name is 6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one
PubChem CID139758249
Molecular FormulaC14H15ClFN3O2S
Molecular Weight343.81 g/mol
Exact Mass343.06
IUPAC Name6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one
SMILESCC(C)Oc1cc(-c2nn(C)c(=S)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H15ClFN3O2S/c1-7(2)21-11-5-8(10(16)6-9(11)15)12-13(20)18(3)14(22)19(4)17-12/h5-7H,1-4H3
InChIKeyUXXVVSQPMZUTJZ-UHFFFAOYSA-N
XLogP3.09
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672198
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CID 70106165
1-chloro-4-ethenyl-5-fluoro-2-propan-2-yloxybenzene
CID 70136526
2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid
CID 172823112
2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-6-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 10926600
4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
CID 22400702
propan-2-yl 5-[4-bromo-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-2-chloro-4-fluorobenzoate
CID 139886173
5-chloro-2-fluoro-4-propan-2-yloxyaniline
CID 130516814
(E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid
CID 68933465
(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)methanol
CID 21200446
4-chloro-2-fluoro-5-propan-2-yloxybenzenediazonium
CID 11230465
5-chloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-fluoropyridine
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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one?
The IUPAC name of 6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one (CID 139758249) is 6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one?
The canonical SMILES for 6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one is CC(C)Oc1cc(-c2nn(C)c(=S)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one?
The InChIKey is UXXVVSQPMZUTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2S/c1-7(2)21-11-5-8(10(16)6-9(11)15)12-13(20)18(3)14(22)19(4)17-12/h5-7H,1-4H3.
What are the key properties of 6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one?
6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one has a molecular weight of 343.81 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one is sourced from PubChem (CID 139758249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).