N-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide

C21H23ClN4O3 — CID 22341299

IUPACN-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C21H23ClN4O3/c22-17-2-1-15(26-20(29)25-18(27)10-24-26)6-16(17)19(28)23-11-21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,10,12-14H,3-5,7-9,11H2,(H,23,28)(H,25,27,29)
InChIKeyHMZMHYDSYWEFGN-UHFFFAOYSA-N
MW414.89 g/mol
LogP2.52
Rot. Bonds4

About N-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide

N-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide (PubChem CID 22341299) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide
PubChem CID22341299
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C21H23ClN4O3/c22-17-2-1-15(26-20(29)25-18(27)10-24-26)6-16(17)19(28)23-11-21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,10,12-14H,3-5,7-9,11H2,(H,23,28)(H,25,27,29)
InChIKeyHMZMHYDSYWEFGN-UHFFFAOYSA-N
XLogP2.52
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide (CID 22341299) is N-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
The InChIKey is HMZMHYDSYWEFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c22-17-2-1-15(26-20(29)25-18(27)10-24-26)6-16(17)19(28)23-11-21-7-12-3-13(8-21)5-14(4-12)9-21/h1-2,6,10,12-14H,3-5,7-9,11H2,(H,23,28)(H,25,27,29).
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
N-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide has a molecular weight of 414.89 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide is sourced from PubChem (CID 22341299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).