5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid

C25H28N6O2 — CID 129017817

IUPAC5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid
SMILESCC1(NC(=O)O)CC1.c1cc(-c2cncn2C2CCCC2)ccc1-c1ccc2n[nH]nc2c1
InChIInChI=1S/C20H19N5.C5H9NO2/c1-2-4-17(3-1)25-13-21-12-20(25)15-7-5-14(6-8-15)16-9-10-18-19(11-16)23-24-22-18;1-5(2-3-5)6-4(7)8/h5-13,17H,1-4H2,(H,22,23,24);6H,2-3H2,1H3,(H,7,8)
InChIKeyKUMTVBJOBIPXIV-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.41
Rot. Bonds4

About 5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid

5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid (PubChem CID 129017817) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid.

Molecular Properties

Compound Name5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid
PubChem CID129017817
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid
SMILESCC1(NC(=O)O)CC1.c1cc(-c2cncn2C2CCCC2)ccc1-c1ccc2n[nH]nc2c1
InChIInChI=1S/C20H19N5.C5H9NO2/c1-2-4-17(3-1)25-13-21-12-20(25)15-7-5-14(6-8-15)16-9-10-18-19(11-16)23-24-22-18;1-5(2-3-5)6-4(7)8/h5-13,17H,1-4H2,(H,22,23,24);6H,2-3H2,1H3,(H,7,8)
InChIKeyKUMTVBJOBIPXIV-UHFFFAOYSA-N
XLogP5.41
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid?
The IUPAC name of 5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid (CID 129017817) is 5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid.
What is the SMILES notation for 5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid?
The canonical SMILES for 5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid is CC1(NC(=O)O)CC1.c1cc(-c2cncn2C2CCCC2)ccc1-c1ccc2n[nH]nc2c1.
What is the InChIKey of 5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid?
The InChIKey is KUMTVBJOBIPXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5.C5H9NO2/c1-2-4-17(3-1)25-13-21-12-20(25)15-7-5-14(6-8-15)16-9-10-18-19(11-16)23-24-22-18;1-5(2-3-5)6-4(7)8/h5-13,17H,1-4H2,(H,22,23,24);6H,2-3H2,1H3,(H,7,8).
What are the key properties of 5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid?
5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid has a molecular weight of 444.54 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-cyclopentylimidazol-4-yl)phenyl]-2H-benzotriazole;(1-methylcyclopropyl)carbamic acid is sourced from PubChem (CID 129017817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).