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

C22H29Cl2N7 — CID 44627097

IUPACN'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1cccc(-c2cn(-c3cccc(/C(N)=N/C(C)C)c3)nn2)c1.Cl.Cl
InChIInChI=1S/C22H27N7.2ClH/c1-14(2)25-21(23)17-8-5-7-16(11-17)20-13-29(28-27-20)19-10-6-9-18(12-19)22(24)26-15(3)4;;/h5-15H,1-4H3,(H2,23,25)(H2,24,26);2*1H
InChIKeyXJLUFDJQRGNVHN-UHFFFAOYSA-N
MW462.43 g/mol
LogP4.01
Rot. Bonds6

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

N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 44627097) has the molecular formula C22H29Cl2N7 and a molecular weight of 462.43 g/mol. Its IUPAC name is N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride
PubChem CID44627097
Molecular FormulaC22H29Cl2N7
Molecular Weight462.43 g/mol
Exact Mass461.19
IUPAC NameN'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1cccc(-c2cn(-c3cccc(/C(N)=N/C(C)C)c3)nn2)c1.Cl.Cl
InChIInChI=1S/C22H27N7.2ClH/c1-14(2)25-21(23)17-8-5-7-16(11-17)20-13-29(28-27-20)19-10-6-9-18(12-19)22(24)26-15(3)4;;/h5-15H,1-4H3,(H2,23,25)(H2,24,26);2*1H
InChIKeyXJLUFDJQRGNVHN-UHFFFAOYSA-N
XLogP4.01
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride (CID 44627097) is N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride is CC(C)/N=C(\N)c1cccc(-c2cn(-c3cccc(/C(N)=N/C(C)C)c3)nn2)c1.Cl.Cl.
What is the InChIKey of N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is XJLUFDJQRGNVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7.2ClH/c1-14(2)25-21(23)17-8-5-7-16(11-17)20-13-29(28-27-20)19-10-6-9-18(12-19)22(24)26-15(3)4;;/h5-15H,1-4H3,(H2,23,25)(H2,24,26);2*1H.
What are the key properties of N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride?
N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 462.43 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 44627097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).