2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine

C11H13N7 — CID 106281242

IUPAC2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine
SMILESCC(Nc1nc2ccc(N)cc2[nH]1)c1ncn[nH]1
InChIInChI=1S/C11H13N7/c1-6(10-13-5-14-18-10)15-11-16-8-3-2-7(12)4-9(8)17-11/h2-6H,12H2,1H3,(H,13,14,18)(H2,15,16,17)
InChIKeyYMOFWODSRFAIBM-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.44
Rot. Bonds3

About 2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine

2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine (PubChem CID 106281242) has the molecular formula C11H13N7 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine
PubChem CID106281242
Molecular FormulaC11H13N7
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine
SMILESCC(Nc1nc2ccc(N)cc2[nH]1)c1ncn[nH]1
InChIInChI=1S/C11H13N7/c1-6(10-13-5-14-18-10)15-11-16-8-3-2-7(12)4-9(8)17-11/h2-6H,12H2,1H3,(H,13,14,18)(H2,15,16,17)
InChIKeyYMOFWODSRFAIBM-UHFFFAOYSA-N
XLogP1.44
TPSA108.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-benzimidazol-2-amine
CID 106282981
3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine
CID 106281307
2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine
CID 113449876
2-hydrazinyl-3H-benzimidazol-5-amine
CID 83416584
2-N-(3-methylpentan-3-yl)-3H-benzimidazole-2,5-diamine
CID 106328017
(1R)-1-(6-amino-1H-benzimidazol-2-yl)ethanol
CID 41455600
5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
CID 106281010
7-bromo-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]quinoxalin-2-amine
CID 166400280
5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-indole-3-carboxamide
CID 106281055
5-amino-2-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281132
6-methyl-N-(1-phenylethyl)-1H-benzimidazol-2-amine
CID 45017469
2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine
CID 106281231

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine?
The IUPAC name of 2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine (CID 106281242) is 2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine is CC(Nc1nc2ccc(N)cc2[nH]1)c1ncn[nH]1.
What is the InChIKey of 2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine?
The InChIKey is YMOFWODSRFAIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7/c1-6(10-13-5-14-18-10)15-11-16-8-3-2-7(12)4-9(8)17-11/h2-6H,12H2,1H3,(H,13,14,18)(H2,15,16,17).
What are the key properties of 2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine?
2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine has a molecular weight of 243.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-benzimidazole-2,5-diamine is sourced from PubChem (CID 106281242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).