4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one

C17H21N5O3S — CID 67634891

IUPAC4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1c(C)cccc1Oc1nc(C(C)(C)C)ns1
InChIInChI=1S/C17H21N5O3S/c1-10-8-7-9-11(25-15-18-13(20-26-15)17(2,3)4)12(10)22-14(24-6)19-21(5)16(22)23/h7-9H,1-6H3
InChIKeyBJBCFWPDTRTJLL-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.83
Rot. Bonds4

About 4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one

4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one (PubChem CID 67634891) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
PubChem CID67634891
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1c(C)cccc1Oc1nc(C(C)(C)C)ns1
InChIInChI=1S/C17H21N5O3S/c1-10-8-7-9-11(25-15-18-13(20-26-15)17(2,3)4)12(10)22-14(24-6)19-21(5)16(22)23/h7-9H,1-6H3
InChIKeyBJBCFWPDTRTJLL-UHFFFAOYSA-N
XLogP2.83
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one (CID 67634891) is 4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one is COc1nn(C)c(=O)n1-c1c(C)cccc1Oc1nc(C(C)(C)C)ns1.
What is the InChIKey of 4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The InChIKey is BJBCFWPDTRTJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-10-8-7-9-11(25-15-18-13(20-26-15)17(2,3)4)12(10)22-14(24-6)19-21(5)16(22)23/h7-9H,1-6H3.
What are the key properties of 4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one has a molecular weight of 375.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 67634891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).