3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide

C18H22N6O3 — CID 91821682

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide
SMILESCC(C)n1c(CCNC(=O)CCc2n[nH]c(=O)[nH]c2=O)nc2ccccc21
InChIInChI=1S/C18H22N6O3/c1-11(2)24-14-6-4-3-5-12(14)20-15(24)9-10-19-16(25)8-7-13-17(26)21-18(27)23-22-13/h3-6,11H,7-10H2,1-2H3,(H,19,25)(H2,21,23,26,27)
InChIKeyUXSTVVQBHNGNTD-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.68
Rot. Bonds7

About 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide (PubChem CID 91821682) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide
PubChem CID91821682
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide
SMILESCC(C)n1c(CCNC(=O)CCc2n[nH]c(=O)[nH]c2=O)nc2ccccc21
InChIInChI=1S/C18H22N6O3/c1-11(2)24-14-6-4-3-5-12(14)20-15(24)9-10-19-16(25)8-7-13-17(26)21-18(27)23-22-13/h3-6,11H,7-10H2,1-2H3,(H,19,25)(H2,21,23,26,27)
InChIKeyUXSTVVQBHNGNTD-UHFFFAOYSA-N
XLogP0.68
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide
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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-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide (CID 91821682) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide is CC(C)n1c(CCNC(=O)CCc2n[nH]c(=O)[nH]c2=O)nc2ccccc21.
What is the InChIKey of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide?
The InChIKey is UXSTVVQBHNGNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-11(2)24-14-6-4-3-5-12(14)20-15(24)9-10-19-16(25)8-7-13-17(26)21-18(27)23-22-13/h3-6,11H,7-10H2,1-2H3,(H,19,25)(H2,21,23,26,27).
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide has a molecular weight of 370.41 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 91821682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).