2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide

C20H25ClN4O4 — CID 54584488

IUPAC2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESCCn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIInChI=1S/C20H25ClN4O4/c1-2-24-17(26)12-23-25(19(24)28)14-7-8-16(21)15(11-14)18(27)22-13-20(29)9-5-3-4-6-10-20/h7-8,11-12,29H,2-6,9-10,13H2,1H3,(H,22,27)
InChIKeyMZHBPPLYAAFCPD-UHFFFAOYSA-N
MW420.90 g/mol
LogP1.88
Rot. Bonds5

About 2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide

2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide (PubChem CID 54584488) has the molecular formula C20H25ClN4O4 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide
PubChem CID54584488
Molecular FormulaC20H25ClN4O4
Molecular Weight420.90 g/mol
Exact Mass420.16
IUPAC Name2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESCCn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIInChI=1S/C20H25ClN4O4/c1-2-24-17(26)12-23-25(19(24)28)14-7-8-16(21)15(11-14)18(27)22-13-20(29)9-5-3-4-6-10-20/h7-8,11-12,29H,2-6,9-10,13H2,1H3,(H,22,27)
InChIKeyMZHBPPLYAAFCPD-UHFFFAOYSA-N
XLogP1.88
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The IUPAC name of 2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide (CID 54584488) is 2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide.
What is the SMILES notation for 2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The canonical SMILES for 2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide is CCn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O.
What is the InChIKey of 2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The InChIKey is MZHBPPLYAAFCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O4/c1-2-24-17(26)12-23-25(19(24)28)14-7-8-16(21)15(11-14)18(27)22-13-20(29)9-5-3-4-6-10-20/h7-8,11-12,29H,2-6,9-10,13H2,1H3,(H,22,27).
What are the key properties of 2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide?
2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide has a molecular weight of 420.90 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-ethyl-3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide is sourced from PubChem (CID 54584488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).