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

C17H19ClN4O3 — CID 21093792

IUPAC2-chloro-N-(cyclohexylmethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide
SMILESO=C(NCC1CCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C17H19ClN4O3/c18-14-7-6-12(22-17(25)21-15(23)10-20-22)8-13(14)16(24)19-9-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H,19,24)(H,21,23,25)
InChIKeyIMCCOPOXIDIESM-UHFFFAOYSA-N
MW362.82 g/mol
LogP1.88
Rot. Bonds4

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

2-chloro-N-(cyclohexylmethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide (PubChem CID 21093792) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-chloro-N-(cyclohexylmethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(cyclohexylmethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide
PubChem CID21093792
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name2-chloro-N-(cyclohexylmethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide
SMILESO=C(NCC1CCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C17H19ClN4O3/c18-14-7-6-12(22-17(25)21-15(23)10-20-22)8-13(14)16(24)19-9-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H,19,24)(H,21,23,25)
InChIKeyIMCCOPOXIDIESM-UHFFFAOYSA-N
XLogP1.88
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclohexylmethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
The IUPAC name of 2-chloro-N-(cyclohexylmethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide (CID 21093792) is 2-chloro-N-(cyclohexylmethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(cyclohexylmethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-(cyclohexylmethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide is O=C(NCC1CCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-(cyclohexylmethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
The InChIKey is IMCCOPOXIDIESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c18-14-7-6-12(22-17(25)21-15(23)10-20-22)8-13(14)16(24)19-9-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H,19,24)(H,21,23,25).
What are the key properties of 2-chloro-N-(cyclohexylmethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
2-chloro-N-(cyclohexylmethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide has a molecular weight of 362.82 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyclohexylmethyl)-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide is sourced from PubChem (CID 21093792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).