[1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride

C20H22Cl2N6 — CID 166420026

IUPAC[1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1cnn(Cc2cn(Cc3ccccc3-c3ccccc3)nn2)c1
InChIInChI=1S/C20H20N6.2ClH/c21-10-16-11-22-25(12-16)14-19-15-26(24-23-19)13-18-8-4-5-9-20(18)17-6-2-1-3-7-17;;/h1-9,11-12,15H,10,13-14,21H2;2*1H
InChIKeyAKTDPDCFWBBDHT-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.54
Rot. Bonds6

About [1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride

[1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride (PubChem CID 166420026) has the molecular formula C20H22Cl2N6 and a molecular weight of 417.34 g/mol. Its IUPAC name is [1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride
PubChem CID166420026
Molecular FormulaC20H22Cl2N6
Molecular Weight417.34 g/mol
Exact Mass416.13
IUPAC Name[1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1cnn(Cc2cn(Cc3ccccc3-c3ccccc3)nn2)c1
InChIInChI=1S/C20H20N6.2ClH/c21-10-16-11-22-25(12-16)14-19-15-26(24-23-19)13-18-8-4-5-9-20(18)17-6-2-1-3-7-17;;/h1-9,11-12,15H,10,13-14,21H2;2*1H
InChIKeyAKTDPDCFWBBDHT-UHFFFAOYSA-N
XLogP3.54
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-methylphenyl)-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]triazole
CID 152058632
4-(4-Methylphenyl)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]triazole
CID 152221091
4-(2-Fluorophenyl)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]triazole
CID 152346369
N-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine
CID 86305920
N-[(2-phenylphenyl)methyl]-6-(4-pyridin-3-yltriazol-1-yl)hexan-1-amine
CID 86305921
N-[(2-phenylphenyl)methyl]-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine
CID 86305974
3-[1-[6-[4-(2-Phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine
CID 86306022
3-[1-[7-[4-(2-Phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine
CID 86306023
3-[1-[8-[4-(2-Phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine
CID 86306024
4-(2-fluorophenyl)-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]triazole
CID 141538430
1-[[4-(1-Methylpyrazol-4-yl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]triazole
CID 150336955
1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]triazole
CID 150482255

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride?
The IUPAC name of [1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride (CID 166420026) is [1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride.
What is the SMILES notation for [1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride?
The canonical SMILES for [1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride is Cl.Cl.NCc1cnn(Cc2cn(Cc3ccccc3-c3ccccc3)nn2)c1.
What is the InChIKey of [1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride?
The InChIKey is AKTDPDCFWBBDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6.2ClH/c21-10-16-11-22-25(12-16)14-19-15-26(24-23-19)13-18-8-4-5-9-20(18)17-6-2-1-3-7-17;;/h1-9,11-12,15H,10,13-14,21H2;2*1H.
What are the key properties of [1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride?
[1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride has a molecular weight of 417.34 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[(2-phenylphenyl)methyl]triazol-4-yl]methyl]pyrazol-4-yl]methanamine;dihydrochloride is sourced from PubChem (CID 166420026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).