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

C18H21ClN4O4 — CID 11625340

IUPAC2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESO=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C18H21ClN4O4/c19-14-6-5-12(23-17(26)22-15(24)10-21-23)9-13(14)16(25)20-11-18(27)7-3-1-2-4-8-18/h5-6,9-10,27H,1-4,7-8,11H2,(H,20,25)(H,22,24,26)
InChIKeyGUHUHCDILUWHDD-UHFFFAOYSA-N
MW392.84 g/mol
LogP1.39
Rot. Bonds4

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

2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide (PubChem CID 11625340) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide
PubChem CID11625340
Molecular FormulaC18H21ClN4O4
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC Name2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESO=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C18H21ClN4O4/c19-14-6-5-12(23-17(26)22-15(24)10-21-23)9-13(14)16(25)20-11-18(27)7-3-1-2-4-8-18/h5-6,9-10,27H,1-4,7-8,11H2,(H,20,25)(H,22,24,26)
InChIKeyGUHUHCDILUWHDD-UHFFFAOYSA-N
XLogP1.39
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-hydroxycycloheptyl)methyl]benzamide?
The IUPAC name of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide (CID 11625340) is 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide.
What is the SMILES notation for 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The canonical SMILES for 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide is O=C(NCC1(O)CCCCCC1)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-hydroxycycloheptyl)methyl]benzamide?
The InChIKey is GUHUHCDILUWHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4/c19-14-6-5-12(23-17(26)22-15(24)10-21-23)9-13(14)16(25)20-11-18(27)7-3-1-2-4-8-18/h5-6,9-10,27H,1-4,7-8,11H2,(H,20,25)(H,22,24,26).
What are the key properties of 2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide?
2-chloro-5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide has a molecular weight of 392.84 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-hydroxycycloheptyl)methyl]benzamide is sourced from PubChem (CID 11625340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).