N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

C21H16ClF3N6O3 — CID 16798345

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCOc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cnc32)cc1
InChIInChI=1S/C21H16ClF3N6O3/c1-2-34-14-6-4-13(5-7-14)31-19-18(28-29-31)20(33)30(11-26-19)10-17(32)27-16-9-12(21(23,24)25)3-8-15(16)22/h3-9,11H,2,10H2,1H3,(H,27,32)
InChIKeyMMHUMUYXQQBLRM-UHFFFAOYSA-N
MW492.85 g/mol
LogP3.69
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 16798345) has the molecular formula C21H16ClF3N6O3 and a molecular weight of 492.85 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID16798345
Molecular FormulaC21H16ClF3N6O3
Molecular Weight492.85 g/mol
Exact Mass492.09
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCCOc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cnc32)cc1
InChIInChI=1S/C21H16ClF3N6O3/c1-2-34-14-6-4-13(5-7-14)31-19-18(28-29-31)20(33)30(11-26-19)10-17(32)27-16-9-12(21(23,24)25)3-8-15(16)22/h3-9,11H,2,10H2,1H3,(H,27,32)
InChIKeyMMHUMUYXQQBLRM-UHFFFAOYSA-N
XLogP3.69
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.85
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 16798345) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is CCOc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cnc32)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is MMHUMUYXQQBLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N6O3/c1-2-34-14-6-4-13(5-7-14)31-19-18(28-29-31)20(33)30(11-26-19)10-17(32)27-16-9-12(21(23,24)25)3-8-15(16)22/h3-9,11H,2,10H2,1H3,(H,27,32).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 492.85 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(4-ethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 16798345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).