3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide

C17H20N6O3 — CID 91821860

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide
SMILESCn1c(CCCNC(=O)CCc2n[nH]c(=O)[nH]c2=O)nc2ccccc21
InChIInChI=1S/C17H20N6O3/c1-23-13-6-3-2-5-11(13)19-14(23)7-4-10-18-15(24)9-8-12-16(25)20-17(26)22-21-12/h2-3,5-6H,4,7-10H2,1H3,(H,18,24)(H2,20,22,25,26)
InChIKeyDCOGLYASXNDMCN-UHFFFAOYSA-N
MW356.39 g/mol
LogP0.03
Rot. Bonds7

About 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide (PubChem CID 91821860) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide
PubChem CID91821860
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide
SMILESCn1c(CCCNC(=O)CCc2n[nH]c(=O)[nH]c2=O)nc2ccccc21
InChIInChI=1S/C17H20N6O3/c1-23-13-6-3-2-5-11(13)19-14(23)7-4-10-18-15(24)9-8-12-16(25)20-17(26)22-21-12/h2-3,5-6H,4,7-10H2,1H3,(H,18,24)(H2,20,22,25,26)
InChIKeyDCOGLYASXNDMCN-UHFFFAOYSA-N
XLogP0.03
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide
CID 91821682
N-[3-(1-methylbenzimidazol-2-yl)propyl]hexanamide
CID 56792616
4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid
CID 119185805
3-(2-amino-1,3-thiazol-4-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide
CID 91832585
N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(2-oxoazepan-1-yl)propanamide
CID 122562630
3-amino-N-[3-(1-methylbenzimidazol-2-yl)propyl]-1H-pyrazole-5-carboxamide
CID 91769490
N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 97489803
2-(4-chlorophenyl)-N-[5-(1-methylbenzimidazol-2-yl)pentyl]acetamide
CID 16993804
2-(2-chlorophenyl)-N-[5-(1-methylbenzimidazol-2-yl)pentyl]acetamide
CID 16993642
N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-phenoxypropanamide
CID 110711950
N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrrolidine-3-carboxamide
CID 119889963
3-(3-fluorophenyl)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 110711966

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide (CID 91821860) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide is Cn1c(CCCNC(=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-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide?
The InChIKey is DCOGLYASXNDMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-23-13-6-3-2-5-11(13)19-14(23)7-4-10-18-15(24)9-8-12-16(25)20-17(26)22-21-12/h2-3,5-6H,4,7-10H2,1H3,(H,18,24)(H2,20,22,25,26).
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide has a molecular weight of 356.39 g/mol, XLogP of 0.03, 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-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide is sourced from PubChem (CID 91821860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).