3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide

C20H21ClN4O3 — CID 126650796

IUPAC3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cccc(C(=O)N(C)C)c2)cc1Cl
InChIInChI=1S/C20H21ClN4O3/c1-12-8-17(28-11-18-22-23-20(27)25(18)4)15(10-16(12)21)13-6-5-7-14(9-13)19(26)24(2)3/h5-10H,11H2,1-4H3,(H,23,27)
InChIKeyVISNQARIYZOQOA-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.02
Rot. Bonds5

About 3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide

3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide (PubChem CID 126650796) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide
PubChem CID126650796
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cccc(C(=O)N(C)C)c2)cc1Cl
InChIInChI=1S/C20H21ClN4O3/c1-12-8-17(28-11-18-22-23-20(27)25(18)4)15(10-16(12)21)13-6-5-7-14(9-13)19(26)24(2)3/h5-10H,11H2,1-4H3,(H,23,27)
InChIKeyVISNQARIYZOQOA-UHFFFAOYSA-N
XLogP3.02
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide (CID 126650796) is 3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide is Cc1cc(OCc2n[nH]c(=O)n2C)c(-c2cccc(C(=O)N(C)C)c2)cc1Cl.
What is the InChIKey of 3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide?
The InChIKey is VISNQARIYZOQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-12-8-17(28-11-18-22-23-20(27)25(18)4)15(10-16(12)21)13-6-5-7-14(9-13)19(26)24(2)3/h5-10H,11H2,1-4H3,(H,23,27).
What are the key properties of 3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide?
3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide has a molecular weight of 400.87 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 126650796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).