1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole

C17H17N3O3S — CID 10268992

IUPAC1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole
SMILESCOc1ccc(-c2nc(S(C)=O)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H17N3O3S/c1-22-14-8-4-12(5-9-14)16-18-17(24(3)21)19-20(16)13-6-10-15(23-2)11-7-13/h4-11H,1-3H3
InChIKeyLKUAVDCEGDQDCI-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.69
Rot. Bonds5

About 1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole

1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole (PubChem CID 10268992) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole.

Molecular Properties

Compound Name1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole
PubChem CID10268992
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole
SMILESCOc1ccc(-c2nc(S(C)=O)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H17N3O3S/c1-22-14-8-4-12(5-9-14)16-18-17(24(3)21)19-20(16)13-6-10-15(23-2)11-7-13/h4-11H,1-3H3
InChIKeyLKUAVDCEGDQDCI-UHFFFAOYSA-N
XLogP2.69
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole?
The IUPAC name of 1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole (CID 10268992) is 1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole.
What is the SMILES notation for 1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole?
The canonical SMILES for 1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole is COc1ccc(-c2nc(S(C)=O)nn2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole?
The InChIKey is LKUAVDCEGDQDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-22-14-8-4-12(5-9-14)16-18-17(24(3)21)19-20(16)13-6-10-15(23-2)11-7-13/h4-11H,1-3H3.
What are the key properties of 1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole?
1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole has a molecular weight of 343.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-methoxyphenyl)-3-methylsulfinyl-1,2,4-triazole is sourced from PubChem (CID 10268992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).