3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide

C16H18N6O3 — CID 71706475

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide
SMILESCC(C)c1nc2ccc(NC(=O)CCc3n[nH]c(=O)[nH]c3=O)cc2[nH]1
InChIInChI=1S/C16H18N6O3/c1-8(2)14-18-10-4-3-9(7-12(10)19-14)17-13(23)6-5-11-15(24)20-16(25)22-21-11/h3-4,7-8H,5-6H2,1-2H3,(H,17,23)(H,18,19)(H2,20,22,24,25)
InChIKeyTVXQKHSAXVUYTR-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.03
Rot. Bonds5

About 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide (PubChem CID 71706475) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide
PubChem CID71706475
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide
SMILESCC(C)c1nc2ccc(NC(=O)CCc3n[nH]c(=O)[nH]c3=O)cc2[nH]1
InChIInChI=1S/C16H18N6O3/c1-8(2)14-18-10-4-3-9(7-12(10)19-14)17-13(23)6-5-11-15(24)20-16(25)22-21-11/h3-4,7-8H,5-6H2,1-2H3,(H,17,23)(H,18,19)(H2,20,22,24,25)
InChIKeyTVXQKHSAXVUYTR-UHFFFAOYSA-N
XLogP1.03
TPSA136.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide (CID 71706475) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide is CC(C)c1nc2ccc(NC(=O)CCc3n[nH]c(=O)[nH]c3=O)cc2[nH]1.
What is the InChIKey of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide?
The InChIKey is TVXQKHSAXVUYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-8(2)14-18-10-4-3-9(7-12(10)19-14)17-13(23)6-5-11-15(24)20-16(25)22-21-11/h3-4,7-8H,5-6H2,1-2H3,(H,17,23)(H,18,19)(H2,20,22,24,25).
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide has a molecular weight of 342.36 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide is sourced from PubChem (CID 71706475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).