2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide

C22H25ClN4O3 — CID 58860768

IUPAC2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide
SMILESO=C(NCC12CC3CCC(CC(C3)C1)C2)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C22H25ClN4O3/c23-18-4-3-16(27-21(30)26-19(28)11-25-27)7-17(18)20(29)24-12-22-8-13-1-2-14(9-22)6-15(5-13)10-22/h3-4,7,11,13-15H,1-2,5-6,8-10,12H2,(H,24,29)(H,26,28,30)
InChIKeyWTYCHONIMNKXCS-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.91
Rot. Bonds4

About 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide

2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide (PubChem CID 58860768) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide
PubChem CID58860768
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide
SMILESO=C(NCC12CC3CCC(CC(C3)C1)C2)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C22H25ClN4O3/c23-18-4-3-16(27-21(30)26-19(28)11-25-27)7-17(18)20(29)24-12-22-8-13-1-2-14(9-22)6-15(5-13)10-22/h3-4,7,11,13-15H,1-2,5-6,8-10,12H2,(H,24,29)(H,26,28,30)
InChIKeyWTYCHONIMNKXCS-UHFFFAOYSA-N
XLogP2.91
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide?
The IUPAC name of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide (CID 58860768) is 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide.
What is the SMILES notation for 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide?
The canonical SMILES for 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide is O=C(NCC12CC3CCC(CC(C3)C1)C2)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide?
The InChIKey is WTYCHONIMNKXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c23-18-4-3-16(27-21(30)26-19(28)11-25-27)7-17(18)20(29)24-12-22-8-13-1-2-14(9-22)6-15(5-13)10-22/h3-4,7,11,13-15H,1-2,5-6,8-10,12H2,(H,24,29)(H,26,28,30).
What are the key properties of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide?
2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide has a molecular weight of 428.92 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)benzamide is sourced from PubChem (CID 58860768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).