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

C19H23ClN4O4 — CID 54585434

IUPAC2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)benzamide
SMILESCn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIInChI=1S/C19H23ClN4O4/c1-23-16(25)11-22-24(18(23)27)13-6-7-15(20)14(10-13)17(26)21-12-19(28)8-4-2-3-5-9-19/h6-7,10-11,28H,2-5,8-9,12H2,1H3,(H,21,26)
InChIKeyOQSDMODVPPINQQ-UHFFFAOYSA-N
MW406.87 g/mol
LogP1.40
Rot. Bonds4

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

2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)benzamide (PubChem CID 54585434) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)benzamide
PubChem CID54585434
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC Name2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)benzamide
SMILESCn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIInChI=1S/C19H23ClN4O4/c1-23-16(25)11-22-24(18(23)27)13-6-7-15(20)14(10-13)17(26)21-12-19(28)8-4-2-3-5-9-19/h6-7,10-11,28H,2-5,8-9,12H2,1H3,(H,21,26)
InChIKeyOQSDMODVPPINQQ-UHFFFAOYSA-N
XLogP1.40
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
The IUPAC name of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)benzamide (CID 54585434) is 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)benzamide is Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O.
What is the InChIKey of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
The InChIKey is OQSDMODVPPINQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4/c1-23-16(25)11-22-24(18(23)27)13-6-7-15(20)14(10-13)17(26)21-12-19(28)8-4-2-3-5-9-19/h6-7,10-11,28H,2-5,8-9,12H2,1H3,(H,21,26).
What are the key properties of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)benzamide has a molecular weight of 406.87 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)benzamide is sourced from PubChem (CID 54585434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).