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

C19H24N4O4 — CID 54585435

IUPAC5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
SMILESCc1ccc(-n2ncc(=O)[nH]c2=O)cc1C(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C19H24N4O4/c1-13-6-7-14(23-18(26)22-16(24)11-21-23)10-15(13)17(25)20-12-19(27)8-4-2-3-5-9-19/h6-7,10-11,27H,2-5,8-9,12H2,1H3,(H,20,25)(H,22,24,26)
InChIKeySYJYUDJKBRSOPV-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.04
Rot. Bonds4

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

5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide (PubChem CID 54585435) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
PubChem CID54585435
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
SMILESCc1ccc(-n2ncc(=O)[nH]c2=O)cc1C(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C19H24N4O4/c1-13-6-7-14(23-18(26)22-16(24)11-21-23)10-15(13)17(25)20-12-19(27)8-4-2-3-5-9-19/h6-7,10-11,27H,2-5,8-9,12H2,1H3,(H,20,25)(H,22,24,26)
InChIKeySYJYUDJKBRSOPV-UHFFFAOYSA-N
XLogP1.04
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide?
The IUPAC name of 5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide (CID 54585435) is 5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide.
What is the SMILES notation for 5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide?
The canonical SMILES for 5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide is Cc1ccc(-n2ncc(=O)[nH]c2=O)cc1C(=O)NCC1(O)CCCCCC1.
What is the InChIKey of 5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide?
The InChIKey is SYJYUDJKBRSOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-13-6-7-14(23-18(26)22-16(24)11-21-23)10-15(13)17(25)20-12-19(27)8-4-2-3-5-9-19/h6-7,10-11,27H,2-5,8-9,12H2,1H3,(H,20,25)(H,22,24,26).
What are the key properties of 5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide?
5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide has a molecular weight of 372.43 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dioxo-1,2,4-triazin-2-yl)-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide is sourced from PubChem (CID 54585435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).