methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H20N4O3S — CID 660385

IUPACmethyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cccc(NC(=O)c3ccc(C)cc3)c2)n1C
InChIInChI=1S/C20H20N4O3S/c1-13-7-9-14(10-8-13)19(26)21-16-6-4-5-15(11-16)18-22-23-20(24(18)2)28-12-17(25)27-3/h4-11H,12H2,1-3H3,(H,21,26)
InChIKeyZRMMNQBNRSDWEQ-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.31
Rot. Bonds6

About methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 660385) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID660385
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Namemethyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cccc(NC(=O)c3ccc(C)cc3)c2)n1C
InChIInChI=1S/C20H20N4O3S/c1-13-7-9-14(10-8-13)19(26)21-16-6-4-5-15(11-16)18-22-23-20(24(18)2)28-12-17(25)27-3/h4-11H,12H2,1-3H3,(H,21,26)
InChIKeyZRMMNQBNRSDWEQ-UHFFFAOYSA-N
XLogP3.31
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 660385) is methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2cccc(NC(=O)c3ccc(C)cc3)c2)n1C.
What is the InChIKey of methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is ZRMMNQBNRSDWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-7-9-14(10-8-13)19(26)21-16-6-4-5-15(11-16)18-22-23-20(24(18)2)28-12-17(25)27-3/h4-11H,12H2,1-3H3,(H,21,26).
What are the key properties of methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 396.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 660385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).