6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine

C18H18ClN5O — CID 82563727

IUPAC6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
SMILESCC(C)(C)Oc1ccc(Nc2nc3nc4cc(Cl)ccc4n3[nH]2)cc1
InChIInChI=1S/C18H18ClN5O/c1-18(2,3)25-13-7-5-12(6-8-13)20-16-22-17-21-14-10-11(19)4-9-15(14)24(17)23-16/h4-10H,1-3H3,(H2,20,21,22,23)
InChIKeyRDACPBUYZPEJSI-UHFFFAOYSA-N
MW355.83 g/mol
LogP4.78
Rot. Bonds3

About 6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine

6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine (PubChem CID 82563727) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
PubChem CID82563727
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
SMILESCC(C)(C)Oc1ccc(Nc2nc3nc4cc(Cl)ccc4n3[nH]2)cc1
InChIInChI=1S/C18H18ClN5O/c1-18(2,3)25-13-7-5-12(6-8-13)20-16-22-17-21-14-10-11(19)4-9-15(14)24(17)23-16/h4-10H,1-3H3,(H2,20,21,22,23)
InChIKeyRDACPBUYZPEJSI-UHFFFAOYSA-N
XLogP4.78
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
The IUPAC name of 6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine (CID 82563727) is 6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine.
What is the SMILES notation for 6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
The canonical SMILES for 6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine is CC(C)(C)Oc1ccc(Nc2nc3nc4cc(Cl)ccc4n3[nH]2)cc1.
What is the InChIKey of 6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
The InChIKey is RDACPBUYZPEJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-18(2,3)25-13-7-5-12(6-8-13)20-16-22-17-21-14-10-11(19)4-9-15(14)24(17)23-16/h4-10H,1-3H3,(H2,20,21,22,23).
What are the key properties of 6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine?
6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine has a molecular weight of 355.83 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine is sourced from PubChem (CID 82563727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).