2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide

C20H24ClN5O3 — CID 166604038

IUPAC2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide
SMILESO=C(Cn1nc2n(c1=O)CCN(Cc1ccccc1Cl)C2=O)NC1CCCCC1
InChIInChI=1S/C20H24ClN5O3/c21-16-9-5-4-6-14(16)12-24-10-11-25-18(19(24)28)23-26(20(25)29)13-17(27)22-15-7-2-1-3-8-15/h4-6,9,15H,1-3,7-8,10-13H2,(H,22,27)
InChIKeyILWVNZJPPDKXKG-UHFFFAOYSA-N
MW417.90 g/mol
LogP1.80
Rot. Bonds5

About 2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide

2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide (PubChem CID 166604038) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is 2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide
PubChem CID166604038
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide
SMILESO=C(Cn1nc2n(c1=O)CCN(Cc1ccccc1Cl)C2=O)NC1CCCCC1
InChIInChI=1S/C20H24ClN5O3/c21-16-9-5-4-6-14(16)12-24-10-11-25-18(19(24)28)23-26(20(25)29)13-17(27)22-15-7-2-1-3-8-15/h4-6,9,15H,1-3,7-8,10-13H2,(H,22,27)
InChIKeyILWVNZJPPDKXKG-UHFFFAOYSA-N
XLogP1.80
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide?
The IUPAC name of 2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide (CID 166604038) is 2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide is O=C(Cn1nc2n(c1=O)CCN(Cc1ccccc1Cl)C2=O)NC1CCCCC1.
What is the InChIKey of 2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide?
The InChIKey is ILWVNZJPPDKXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c21-16-9-5-4-6-14(16)12-24-10-11-25-18(19(24)28)23-26(20(25)29)13-17(27)22-15-7-2-1-3-8-15/h4-6,9,15H,1-3,7-8,10-13H2,(H,22,27).
What are the key properties of 2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide?
2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide has a molecular weight of 417.90 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 166604038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).