2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

C20H25ClN4O6 — CID 23405822

IUPAC2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESCOCC(O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCC3)c2)c1=O
InChIInChI=1S/C20H25ClN4O6/c1-31-11-14(26)10-24-17(27)9-23-25(19(24)29)13-4-5-16(21)15(8-13)18(28)22-12-20(30)6-2-3-7-20/h4-5,8-9,14,26,30H,2-3,6-7,10-12H2,1H3,(H,22,28)
InChIKeySFNKWULLVFWIFX-UHFFFAOYSA-N
MW452.90 g/mol
LogP0.09
Rot. Bonds8

About 2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (PubChem CID 23405822) has the molecular formula C20H25ClN4O6 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
PubChem CID23405822
Molecular FormulaC20H25ClN4O6
Molecular Weight452.90 g/mol
Exact Mass452.15
IUPAC Name2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESCOCC(O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCC3)c2)c1=O
InChIInChI=1S/C20H25ClN4O6/c1-31-11-14(26)10-24-17(27)9-23-25(19(24)29)13-4-5-16(21)15(8-13)18(28)22-12-20(30)6-2-3-7-20/h4-5,8-9,14,26,30H,2-3,6-7,10-12H2,1H3,(H,22,28)
InChIKeySFNKWULLVFWIFX-UHFFFAOYSA-N
XLogP0.09
TPSA135.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 11744510
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-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 23405809
2-chloro-5-[4-(2-cyanoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 10252961
5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
CID 10095098
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
[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
4-[(2R)-2-hydroxy-3-methoxypropyl]-2-(4-methylphenyl)-1,2,4-triazine-3,5-dione
CID 123814601
2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267462
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267537
2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267530

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (CID 23405822) is 2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is COCC(O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCC3)c2)c1=O.
What is the InChIKey of 2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The InChIKey is SFNKWULLVFWIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O6/c1-31-11-14(26)10-24-17(27)9-23-25(19(24)29)13-4-5-16(21)15(8-13)18(28)22-12-20(30)6-2-3-7-20/h4-5,8-9,14,26,30H,2-3,6-7,10-12H2,1H3,(H,22,28).
What are the key properties of 2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide has a molecular weight of 452.90 g/mol, XLogP of 0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is sourced from PubChem (CID 23405822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).