2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole

C13H16N6 — CID 56861618

IUPAC2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole
SMILESCCC(CC)c1nc2ccc(-n3cnnn3)cc2[nH]1
InChIInChI=1S/C13H16N6/c1-3-9(4-2)13-15-11-6-5-10(7-12(11)16-13)19-8-14-17-18-19/h5-9H,3-4H2,1-2H3,(H,15,16)
InChIKeyXGJBXSBRJBOSOB-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.44
Rot. Bonds4

About 2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole

2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole (PubChem CID 56861618) has the molecular formula C13H16N6 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole
PubChem CID56861618
Molecular FormulaC13H16N6
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC Name2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole
SMILESCCC(CC)c1nc2ccc(-n3cnnn3)cc2[nH]1
InChIInChI=1S/C13H16N6/c1-3-9(4-2)13-15-11-6-5-10(7-12(11)16-13)19-8-14-17-18-19/h5-9H,3-4H2,1-2H3,(H,15,16)
InChIKeyXGJBXSBRJBOSOB-UHFFFAOYSA-N
XLogP2.44
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(tetrazol-1-yl)benzamide
CID 27448142
2-[6-(tetrazol-1-yl)-1H-benzimidazol-2-yl]benzoic acid
CID 46986443
2-(6-chloro-1H-benzimidazol-2-yl)butan-1-amine
CID 65221447
2-(6-chloro-1,3-benzodioxol-5-yl)-6-(tetrazol-1-yl)-1H-benzimidazole
CID 46993165
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(tetrazol-1-yl)benzamide
CID 94058833
2-heptan-3-yl-3H-benzimidazol-5-amine
CID 43125587
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(tetrazol-1-yl)benzamide
CID 121399226
1-(3-propylphenyl)tetrazole
CID 130450814
(2-heptan-3-yl-3H-benzimidazol-5-yl)methanamine
CID 79004401
2-butan-2-yl-6-iodo-1H-benzimidazole
CID 176683377
1-(4-fluorophenyl)tetrazole
CID 825628
N-hexan-3-yl-2-methyl-5-(tetrazol-1-yl)aniline
CID 103936260

Frequently Asked Questions

What is the IUPAC name of 2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole?
The IUPAC name of 2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole (CID 56861618) is 2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole is CCC(CC)c1nc2ccc(-n3cnnn3)cc2[nH]1.
What is the InChIKey of 2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole?
The InChIKey is XGJBXSBRJBOSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6/c1-3-9(4-2)13-15-11-6-5-10(7-12(11)16-13)19-8-14-17-18-19/h5-9H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole?
2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole has a molecular weight of 256.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-6-(tetrazol-1-yl)-1H-benzimidazole is sourced from PubChem (CID 56861618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).