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

C21H27ClN4O6 — CID 22267537

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-n2ncc(=O)n(CC(O)CO)c2=O)ccc1Cl
InChIInChI=1S/C21H27ClN4O6/c22-17-8-7-14(26-21(32)25(11-15(28)12-27)18(29)10-23-26)9-16(17)20(31)24-19(30)13-5-3-1-2-4-6-13/h7-10,13,15,19,27-28,30H,1-6,11-12H2,(H,24,31)
InChIKeyBKHFIPTXKOPROA-UHFFFAOYSA-N
MW466.92 g/mol
LogP0.42
Rot. Bonds7

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

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (PubChem CID 22267537) has the molecular formula C21H27ClN4O6 and a molecular weight of 466.92 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
PubChem CID22267537
Molecular FormulaC21H27ClN4O6
Molecular Weight466.92 g/mol
Exact Mass466.16
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-n2ncc(=O)n(CC(O)CO)c2=O)ccc1Cl
InChIInChI=1S/C21H27ClN4O6/c22-17-8-7-14(26-21(32)25(11-15(28)12-27)18(29)10-23-26)9-16(17)20(31)24-19(30)13-5-3-1-2-4-6-13/h7-10,13,15,19,27-28,30H,1-6,11-12H2,(H,24,31)
InChIKeyBKHFIPTXKOPROA-UHFFFAOYSA-N
XLogP0.42
TPSA146.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (CID 22267537) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is O=C(NC(O)C1CCCCCC1)c1cc(-n2ncc(=O)n(CC(O)CO)c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The InChIKey is BKHFIPTXKOPROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O6/c22-17-8-7-14(26-21(32)25(11-15(28)12-27)18(29)10-23-26)9-16(17)20(31)24-19(30)13-5-3-1-2-4-6-13/h7-10,13,15,19,27-28,30H,1-6,11-12H2,(H,24,31).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide has a molecular weight of 466.92 g/mol, XLogP of 0.42, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is sourced from PubChem (CID 22267537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).