4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole

C20H20N10 — CID 102138662

IUPAC4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole
SMILESc1cc(Cn2cc(Cn3cccn3)nn2)cc(Cn2cc(Cn3cccn3)nn2)c1
InChIInChI=1S/C20H20N10/c1-4-17(11-29-15-19(23-25-29)13-27-8-2-6-21-27)10-18(5-1)12-30-16-20(24-26-30)14-28-9-3-7-22-28/h1-10,15-16H,11-14H2
InChIKeyRLBBZZBBAIXFQR-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.46
Rot. Bonds8

About 4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole

4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole (PubChem CID 102138662) has the molecular formula C20H20N10 and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole.

Molecular Properties

Compound Name4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole
PubChem CID102138662
Molecular FormulaC20H20N10
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole
SMILESc1cc(Cn2cc(Cn3cccn3)nn2)cc(Cn2cc(Cn3cccn3)nn2)c1
InChIInChI=1S/C20H20N10/c1-4-17(11-29-15-19(23-25-29)13-27-8-2-6-21-27)10-18(5-1)12-30-16-20(24-26-30)14-28-9-3-7-22-28/h1-10,15-16H,11-14H2
InChIKeyRLBBZZBBAIXFQR-UHFFFAOYSA-N
XLogP1.46
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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
1-[[4-(1-Methylpyrazol-4-yl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]triazole
CID 150336955
1-[[4-(1-Methylpyrazol-4-yl)phenyl]methyl]-4-phenyltriazole
CID 151105657
1-[[4-(1-Methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole
CID 151428103
4-(3-Methylphenyl)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]triazole
CID 152015157
US10155727, Example 54
CID 118864218
Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine
CID 11203363
US10189845, Example 135
CID 121390915
1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidine
CID 29087147
3-methyl-6-(3-{1-[2-(1-pyrrolidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridazine
CID 29149585
2-(3-{1-[2-(1-pyrrolidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrazine
CID 31015621

Frequently Asked Questions

What is the IUPAC name of 4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole?
The IUPAC name of 4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole (CID 102138662) is 4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole.
What is the SMILES notation for 4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole?
The canonical SMILES for 4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole is c1cc(Cn2cc(Cn3cccn3)nn2)cc(Cn2cc(Cn3cccn3)nn2)c1.
What is the InChIKey of 4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole?
The InChIKey is RLBBZZBBAIXFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N10/c1-4-17(11-29-15-19(23-25-29)13-27-8-2-6-21-27)10-18(5-1)12-30-16-20(24-26-30)14-28-9-3-7-22-28/h1-10,15-16H,11-14H2.
What are the key properties of 4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole?
4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole has a molecular weight of 400.45 g/mol, XLogP of 1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrazol-1-ylmethyl)-1-[[3-[[4-(pyrazol-1-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazole is sourced from PubChem (CID 102138662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).