3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium

C13H15N4O+ — CID 158790358

IUPAC3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium
SMILESCCCc1[nH+]c(Cc2nc3ccccc3[nH]2)no1
InChIInChI=1S/C13H14N4O/c1-2-5-13-16-12(17-18-13)8-11-14-9-6-3-4-7-10(9)15-11/h3-4,6-7H,2,5,8H2,1H3,(H,14,15)/p+1
InChIKeyISETUAPVRQECHP-UHFFFAOYSA-O
MW243.29 g/mol
LogP1.91
Rot. Bonds4

About 3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium

3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium (PubChem CID 158790358) has the molecular formula C13H15N4O+ and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium
PubChem CID158790358
Molecular FormulaC13H15N4O+
Molecular Weight243.29 g/mol
Exact Mass243.12
IUPAC Name3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium
SMILESCCCc1[nH+]c(Cc2nc3ccccc3[nH]2)no1
InChIInChI=1S/C13H14N4O/c1-2-5-13-16-12(17-18-13)8-11-14-9-6-3-4-7-10(9)15-11/h3-4,6-7H,2,5,8H2,1H3,(H,14,15)/p+1
InChIKeyISETUAPVRQECHP-UHFFFAOYSA-O
XLogP1.91
TPSA68.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-benzimidazol-2-ylmethyl)-5-ethyl-1,2,4-oxadiazole
CID 16615146
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
2-docosyl-1H-benzimidazole
CID 141189761
CID 87640795
CID 87640795
2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478147
2-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 63639809
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
N-[1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 63640674
2-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole
CID 165348409
N-[2-(1H-benzimidazol-2-yl)ethyl]propan-1-amine
CID 82336831
(1R)-1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915286
2-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 63637550

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium?
The IUPAC name of 3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium (CID 158790358) is 3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium?
The canonical SMILES for 3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium is CCCc1[nH+]c(Cc2nc3ccccc3[nH]2)no1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium?
The InChIKey is ISETUAPVRQECHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N4O/c1-2-5-13-16-12(17-18-13)8-11-14-9-6-3-4-7-10(9)15-11/h3-4,6-7H,2,5,8H2,1H3,(H,14,15)/p+1.
What are the key properties of 3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium?
3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium has a molecular weight of 243.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylmethyl)-5-propyl-1,2,4-oxadiazol-4-ium is sourced from PubChem (CID 158790358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).