6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione

C18H14ClN5O2S — CID 46236421

IUPAC6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione
SMILESCOc1ccc(C2OC(c3ccc(Cl)cc3)=NC(=S)N2n2cnnc2)cc1
InChIInChI=1S/C18H14ClN5O2S/c1-25-15-8-4-13(5-9-15)17-24(23-10-20-21-11-23)18(27)22-16(26-17)12-2-6-14(19)7-3-12/h2-11,17H,1H3
InChIKeyKMIXJNNFFXVLPE-UHFFFAOYSA-N
MW399.86 g/mol
LogP3.34
Rot. Bonds4

About 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione

6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione (PubChem CID 46236421) has the molecular formula C18H14ClN5O2S and a molecular weight of 399.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione
PubChem CID46236421
Molecular FormulaC18H14ClN5O2S
Molecular Weight399.86 g/mol
Exact Mass399.06
IUPAC Name6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione
SMILESCOc1ccc(C2OC(c3ccc(Cl)cc3)=NC(=S)N2n2cnnc2)cc1
InChIInChI=1S/C18H14ClN5O2S/c1-25-15-8-4-13(5-9-15)17-24(23-10-20-21-11-23)18(27)22-16(26-17)12-2-6-14(19)7-3-12/h2-11,17H,1H3
InChIKeyKMIXJNNFFXVLPE-UHFFFAOYSA-N
XLogP3.34
TPSA64.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.34
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

6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione
CID 134915147
6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione
CID 134118251
1-[(2R)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]propan-1-one
CID 957372
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
(2S,3S)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)oxirane
CID 101333877
(5S,10bS)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182198
(5S,10bR)-5-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167365
3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 46502755
(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7277243
1-chloro-4-methoxybenzene;sulfuryl dichloride
CID 87177696
1-chloro-4-methylbenzene;ethane;1-methoxy-4-methylbenzene
CID 145316184
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-triazine-4,6-diamine
CID 2852146

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione?
The IUPAC name of 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione (CID 46236421) is 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione?
The canonical SMILES for 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione is COc1ccc(C2OC(c3ccc(Cl)cc3)=NC(=S)N2n2cnnc2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione?
The InChIKey is KMIXJNNFFXVLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S/c1-25-15-8-4-13(5-9-15)17-24(23-10-20-21-11-23)18(27)22-16(26-17)12-2-6-14(19)7-3-12/h2-11,17H,1H3.
What are the key properties of 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione?
6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione has a molecular weight of 399.86 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione is sourced from PubChem (CID 46236421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).