ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate

C15H17N7O3 — CID 112523760

IUPACethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cn(CC(=O)n2c(C)nc3ccc(N)cc32)nn1
InChIInChI=1S/C15H17N7O3/c1-3-25-15(24)18-13-7-21(20-19-13)8-14(23)22-9(2)17-11-5-4-10(16)6-12(11)22/h4-7H,3,8,16H2,1-2H3,(H,18,24)
InChIKeyFSPIHCZCWPNAFD-UHFFFAOYSA-N
MW343.35 g/mol
LogP1.43
Rot. Bonds4

About ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate

ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112523760) has the molecular formula C15H17N7O3 and a molecular weight of 343.35 g/mol. Its IUPAC name is ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112523760
Molecular FormulaC15H17N7O3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Nameethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cn(CC(=O)n2c(C)nc3ccc(N)cc32)nn1
InChIInChI=1S/C15H17N7O3/c1-3-25-15(24)18-13-7-21(20-19-13)8-14(23)22-9(2)17-11-5-4-10(16)6-12(11)22/h4-7H,3,8,16H2,1-2H3,(H,18,24)
InChIKeyFSPIHCZCWPNAFD-UHFFFAOYSA-N
XLogP1.43
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[1-[2-(3-amino-2-methylindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112527158
ethyl N-[1-[2-(4-aminopyrazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525063
ethyl N-[1-[2-(3-aminoindazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112527924
ethyl N-[1-[2-(7-aminoindol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112526673
ethyl N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112530396
ethyl N-[1-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112525597
N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]acetamide
CID 112523008
ethyl N-[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
CID 112524316
ethyl N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525340
ethyl N-[1-[2-[(2-methylpyrimidin-5-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112524242
N-[1-[2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112523020
ethyl N-[1-[2-[2-(4-methylphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112528965

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate (CID 112523760) is ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate is CCOC(=O)Nc1cn(CC(=O)n2c(C)nc3ccc(N)cc32)nn1.
What is the InChIKey of ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is FSPIHCZCWPNAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O3/c1-3-25-15(24)18-13-7-21(20-19-13)8-14(23)22-9(2)17-11-5-4-10(16)6-12(11)22/h4-7H,3,8,16H2,1-2H3,(H,18,24).
What are the key properties of ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 343.35 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[2-(6-amino-2-methylbenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112523760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).