N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide

C16H21N7O — CID 72875268

IUPACN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide
SMILESCCc1nc2ccccc2n1C(CC)C(=O)NCc1nc(N)n[nH]1
InChIInChI=1S/C16H21N7O/c1-3-11(15(24)18-9-13-20-16(17)22-21-13)23-12-8-6-5-7-10(12)19-14(23)4-2/h5-8,11H,3-4,9H2,1-2H3,(H,18,24)(H3,17,20,21,22)
InChIKeyZAUYKCBRPCOZLC-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.57
Rot. Bonds6

About N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide

N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide (PubChem CID 72875268) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide
PubChem CID72875268
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide
SMILESCCc1nc2ccccc2n1C(CC)C(=O)NCc1nc(N)n[nH]1
InChIInChI=1S/C16H21N7O/c1-3-11(15(24)18-9-13-20-16(17)22-21-13)23-12-8-6-5-7-10(12)19-14(23)4-2/h5-8,11H,3-4,9H2,1-2H3,(H,18,24)(H3,17,20,21,22)
InChIKeyZAUYKCBRPCOZLC-UHFFFAOYSA-N
XLogP1.57
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-ethylbenzimidazol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide
CID 72896685
(2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide
CID 136804352
N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)butanamide
CID 72937875
ethyl 2-(2-ethylbenzimidazol-1-yl)pentanoate
CID 83038109
3-(2-ethylbenzimidazol-1-yl)-2-methylbutanehydrazide
CID 79405139
(2S)-2-(2-ethylbenzimidazol-1-yl)propanamide
CID 94671511
2-[2-(2-methylpropyl)benzimidazol-1-yl]-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
CID 119060332
ethyl 2-(2-propylbenzimidazol-1-yl)butanoate
CID 115970669
(2R)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(pyridin-3-ylmethyl)butanamide
CID 93301422
2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-N-(2-methoxyethyl)butanamide
CID 42810626
3-[2-(2-propylbenzimidazol-1-yl)butanoylamino]cyclobutane-1-carboxylic acid
CID 119062330
methyl 2-(2-aminobenzimidazol-1-yl)butanoate
CID 82358918

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide?
The IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide (CID 72875268) is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide.
What is the SMILES notation for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide?
The canonical SMILES for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide is CCc1nc2ccccc2n1C(CC)C(=O)NCc1nc(N)n[nH]1.
What is the InChIKey of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide?
The InChIKey is ZAUYKCBRPCOZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-3-11(15(24)18-9-13-20-16(17)22-21-13)23-12-8-6-5-7-10(12)19-14(23)4-2/h5-8,11H,3-4,9H2,1-2H3,(H,18,24)(H3,17,20,21,22).
What are the key properties of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide?
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide has a molecular weight of 327.39 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide is sourced from PubChem (CID 72875268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).