3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride

C22H29Cl2N7O — CID 44627863

IUPAC3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1cccc(-n2cc(-c3ccc(/C(N)=N/C(C)C)cc3O)nn2)c1.Cl.Cl
InChIInChI=1S/C22H27N7O.2ClH/c1-13(2)25-21(23)15-6-5-7-17(10-15)29-12-19(27-28-29)18-9-8-16(11-20(18)30)22(24)26-14(3)4;;/h5-14,30H,1-4H3,(H2,23,25)(H2,24,26);2*1H
InChIKeyNWVYMTZLASQBGQ-UHFFFAOYSA-N
MW478.43 g/mol
LogP3.71
Rot. Bonds6

About 3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride

3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 44627863) has the molecular formula C22H29Cl2N7O and a molecular weight of 478.43 g/mol. Its IUPAC name is 3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride
PubChem CID44627863
Molecular FormulaC22H29Cl2N7O
Molecular Weight478.43 g/mol
Exact Mass477.18
IUPAC Name3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1cccc(-n2cc(-c3ccc(/C(N)=N/C(C)C)cc3O)nn2)c1.Cl.Cl
InChIInChI=1S/C22H27N7O.2ClH/c1-13(2)25-21(23)15-6-5-7-17(10-15)29-12-19(27-28-29)18-9-8-16(11-20(18)30)22(24)26-14(3)4;;/h5-14,30H,1-4H3,(H2,23,25)(H2,24,26);2*1H
InChIKeyNWVYMTZLASQBGQ-UHFFFAOYSA-N
XLogP3.71
TPSA127.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride (CID 44627863) is 3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride is CC(C)/N=C(\N)c1cccc(-n2cc(-c3ccc(/C(N)=N/C(C)C)cc3O)nn2)c1.Cl.Cl.
What is the InChIKey of 3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is NWVYMTZLASQBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O.2ClH/c1-13(2)25-21(23)15-6-5-7-17(10-15)29-12-19(27-28-29)18-9-8-16(11-20(18)30)22(24)26-14(3)4;;/h5-14,30H,1-4H3,(H2,23,25)(H2,24,26);2*1H.
What are the key properties of 3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride?
3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 478.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N'-propan-2-yl-4-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 44627863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).