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

C21H24ClN5O4 — CID 10252961

IUPAC2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESN#CCCn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIInChI=1S/C21H24ClN5O4/c22-17-7-6-15(27-20(30)26(11-5-10-23)18(28)13-25-27)12-16(17)19(29)24-14-21(31)8-3-1-2-4-9-21/h6-7,12-13,31H,1-5,8-9,11,14H2,(H,24,29)
InChIKeyJBSOMXMDEHIYEI-UHFFFAOYSA-N
MW445.91 g/mol
LogP1.78
Rot. Bonds6

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

2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide (PubChem CID 10252961) has the molecular formula C21H24ClN5O4 and a molecular weight of 445.91 g/mol. Its IUPAC name is 2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
PubChem CID10252961
Molecular FormulaC21H24ClN5O4
Molecular Weight445.91 g/mol
Exact Mass445.15
IUPAC Name2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESN#CCCn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIInChI=1S/C21H24ClN5O4/c22-17-7-6-15(27-20(30)26(11-5-10-23)18(28)13-25-27)12-16(17)19(29)24-14-21(31)8-3-1-2-4-9-21/h6-7,12-13,31H,1-5,8-9,11,14H2,(H,24,29)
InChIKeyJBSOMXMDEHIYEI-UHFFFAOYSA-N
XLogP1.78
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 11744510
2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 22267535
2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 23405822
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 23405809
5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
CID 10095098
[1-[2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]-1,1-difluorooxy-2-hydroxypropan-2-yl] hypofluorite
CID 142676006
N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-methylbenzamide
CID 23405833
2-chloro-5-[3-(cyanomethyl)-2-oxoimidazol-1-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 87900047
2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267530
2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267467
2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide
CID 21093841
5-amino-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 65123464

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The IUPAC name of 2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide (CID 10252961) is 2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide.
What is the SMILES notation for 2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The canonical SMILES for 2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide is N#CCCn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O.
What is the InChIKey of 2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The InChIKey is JBSOMXMDEHIYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O4/c22-17-7-6-15(27-20(30)26(11-5-10-23)18(28)13-25-27)12-16(17)19(29)24-14-21(31)8-3-1-2-4-9-21/h6-7,12-13,31H,1-5,8-9,11,14H2,(H,24,29).
What are the key properties of 2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide?
2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide has a molecular weight of 445.91 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide is sourced from PubChem (CID 10252961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).