6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine

C18H18ClN5 — CID 82563750

IUPAC6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
SMILESCC(C)(CNc1nc2nc3cc(Cl)ccc3n2[nH]1)c1ccccc1
InChIInChI=1S/C18H18ClN5/c1-18(2,12-6-4-3-5-7-12)11-20-16-22-17-21-14-10-13(19)8-9-15(14)24(17)23-16/h3-10H,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyNUKYOZDDTBMOMD-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.25
Rot. Bonds4

About 6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine

6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine (PubChem CID 82563750) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
PubChem CID82563750
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
SMILESCC(C)(CNc1nc2nc3cc(Cl)ccc3n2[nH]1)c1ccccc1
InChIInChI=1S/C18H18ClN5/c1-18(2,12-6-4-3-5-7-12)11-20-16-22-17-21-14-10-13(19)8-9-15(14)24(17)23-16/h3-10H,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyNUKYOZDDTBMOMD-UHFFFAOYSA-N
XLogP4.25
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
The IUPAC name of 6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine (CID 82563750) is 6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine.
What is the SMILES notation for 6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
The canonical SMILES for 6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine is CC(C)(CNc1nc2nc3cc(Cl)ccc3n2[nH]1)c1ccccc1.
What is the InChIKey of 6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
The InChIKey is NUKYOZDDTBMOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-18(2,12-6-4-3-5-7-12)11-20-16-22-17-21-14-10-13(19)8-9-15(14)24(17)23-16/h3-10H,11H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine has a molecular weight of 339.83 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methyl-2-phenylpropyl)-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine is sourced from PubChem (CID 82563750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).