1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole

C21H22N6Se2 — CID 102311797

IUPAC1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole
SMILESc1ccc([Se]Cn2cc(CCCc3cn(C[Se]c4ccccc4)nn3)nn2)cc1
InChIInChI=1S/C21H22N6Se2/c1-3-10-20(11-4-1)28-16-26-14-18(22-24-26)8-7-9-19-15-27(25-23-19)17-29-21-12-5-2-6-13-21/h1-6,10-15H,7-9,16-17H2
InChIKeyIPDZUWDHIHTCFR-UHFFFAOYSA-N
MW516.37 g/mol
LogP1.02
Rot. Bonds10

About 1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole

1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole (PubChem CID 102311797) has the molecular formula C21H22N6Se2 and a molecular weight of 516.37 g/mol. Its IUPAC name is 1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole.

Molecular Properties

Compound Name1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole
PubChem CID102311797
Molecular FormulaC21H22N6Se2
Molecular Weight516.37 g/mol
Exact Mass518.02
IUPAC Name1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole
SMILESc1ccc([Se]Cn2cc(CCCc3cn(C[Se]c4ccccc4)nn3)nn2)cc1
InChIInChI=1S/C21H22N6Se2/c1-3-10-20(11-4-1)28-16-26-14-18(22-24-26)8-7-9-19-15-27(25-23-19)17-29-21-12-5-2-6-13-21/h1-6,10-15H,7-9,16-17H2
InChIKeyIPDZUWDHIHTCFR-UHFFFAOYSA-N
XLogP1.02
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.37
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-pentyl-1-(phenylselanylmethyl)triazole
CID 102311784
1-benzyl-4-pentyltriazole
CID 71590860
3-[1-(2-phenylethyl)triazol-4-yl]propan-1-amine
CID 106220698
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
4-(3-chloropropyl)-1-(4-phenylbutyl)triazole
CID 114334578
3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol
CID 116790421
3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine
CID 106220806
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline
CID 102300514
4-(2-chloroethyl)-1-(2-phenylethyl)triazole
CID 62401597
2-(4-pentyltriazol-1-yl)-1-phenylethanone
CID 139241367
5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
CID 104538750

Frequently Asked Questions

What is the IUPAC name of 1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole?
The IUPAC name of 1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole (CID 102311797) is 1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole.
What is the SMILES notation for 1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole?
The canonical SMILES for 1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole is c1ccc([Se]Cn2cc(CCCc3cn(C[Se]c4ccccc4)nn3)nn2)cc1.
What is the InChIKey of 1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole?
The InChIKey is IPDZUWDHIHTCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6Se2/c1-3-10-20(11-4-1)28-16-26-14-18(22-24-26)8-7-9-19-15-27(25-23-19)17-29-21-12-5-2-6-13-21/h1-6,10-15H,7-9,16-17H2.
What are the key properties of 1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole?
1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole has a molecular weight of 516.37 g/mol, XLogP of 1.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenylselanylmethyl)-4-[3-[1-(phenylselanylmethyl)triazol-4-yl]propyl]triazole is sourced from PubChem (CID 102311797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).