N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide

C18H18N6O2 — CID 95807054

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESCc1nn(CC(=O)NCCc2nc3ccccc3[nH]2)c(=O)n2cccc12
InChIInChI=1S/C18H18N6O2/c1-12-15-7-4-10-23(15)18(26)24(22-12)11-17(25)19-9-8-16-20-13-5-2-3-6-14(13)21-16/h2-7,10H,8-9,11H2,1H3,(H,19,25)(H,20,21)
InChIKeyRYOCMKXMKHWNHZ-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.04
Rot. Bonds5

About N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (PubChem CID 95807054) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
PubChem CID95807054
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESCc1nn(CC(=O)NCCc2nc3ccccc3[nH]2)c(=O)n2cccc12
InChIInChI=1S/C18H18N6O2/c1-12-15-7-4-10-23(15)18(26)24(22-12)11-17(25)19-9-8-16-20-13-5-2-3-6-14(13)21-16/h2-7,10H,8-9,11H2,1H3,(H,19,25)(H,20,21)
InChIKeyRYOCMKXMKHWNHZ-UHFFFAOYSA-N
XLogP1.04
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)propyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29445090
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N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-methoxyethylsulfanyl)acetamide
CID 39489394
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CID 6997429
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-imidazol-1-ylpropanamide
CID 43229181
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethylurea
CID 43224751
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-ethoxyacetamide
CID 43229187
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-methylurea
CID 78917153
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetamide
CID 110500313
4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]pentanamide;dihydrochloride
CID 120564313
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 77090072

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (CID 95807054) is N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is Cc1nn(CC(=O)NCCc2nc3ccccc3[nH]2)c(=O)n2cccc12.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The InChIKey is RYOCMKXMKHWNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-12-15-7-4-10-23(15)18(26)24(22-12)11-17(25)19-9-8-16-20-13-5-2-3-6-14(13)21-16/h2-7,10H,8-9,11H2,1H3,(H,19,25)(H,20,21).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide has a molecular weight of 350.38 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methyl-4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is sourced from PubChem (CID 95807054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).