1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole

C30H28N6 — CID 71740605

IUPAC1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole
SMILESc1ccc2cc(Cn3cc(CCCCc4cn(Cc5ccc6ccccc6c5)nn4)nn3)ccc2c1
InChIInChI=1S/C30H28N6/c1-3-9-27-17-23(13-15-25(27)7-1)19-35-21-29(31-33-35)11-5-6-12-30-22-36(34-32-30)20-24-14-16-26-8-2-4-10-28(26)18-24/h1-4,7-10,13-18,21-22H,5-6,11-12,19-20H2
InChIKeyWELPEACSBASIAL-UHFFFAOYSA-N
MW472.60 g/mol
LogP5.84
Rot. Bonds9

About 1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole

1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole (PubChem CID 71740605) has the molecular formula C30H28N6 and a molecular weight of 472.60 g/mol. Its IUPAC name is 1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole.

Molecular Properties

Compound Name1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole
PubChem CID71740605
Molecular FormulaC30H28N6
Molecular Weight472.60 g/mol
Exact Mass472.24
IUPAC Name1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole
SMILESc1ccc2cc(Cn3cc(CCCCc4cn(Cc5ccc6ccccc6c5)nn4)nn3)ccc2c1
InChIInChI=1S/C30H28N6/c1-3-9-27-17-23(13-15-25(27)7-1)19-35-21-29(31-33-35)11-5-6-12-30-22-36(34-32-30)20-24-14-16-26-8-2-4-10-28(26)18-24/h1-4,7-10,13-18,21-22H,5-6,11-12,19-20H2
InChIKeyWELPEACSBASIAL-UHFFFAOYSA-N
XLogP5.84
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methylphenyl)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]triazole
CID 152221091
1-[2-(1,4-Dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]phenyl]triazole
CID 46902868
2-(4-Perylen-3-yltriazol-1-yl)ethanol
CID 142771128
2-(4-Perylen-2-yltriazol-1-yl)ethanol
CID 142771131
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
1-(Naphthalen-2-ylmethyl)-4-(4-pentylphenyl)triazole
CID 24789340
3-(5-methyl-4-(naphthalen-2-yl)-1H-1,2,3-triazol-1-yl)pyridine
CID 45484973
1-Benzyl-5-[3-ethyl-4-[1-(2-methylpropyl)triazol-4-yl]phenyl]triazole
CID 46902867
4-(4-(naphthalen-2-yl)-1H-1,2,3-triazol-5-yl)pyridine
CID 54584317
1-(Naphthalen-1-ylmethyl)-4-[4-[1-(naphthalen-1-ylmethyl)triazol-4-yl]butyl]triazole
CID 71740604

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole?
The IUPAC name of 1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole (CID 71740605) is 1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole.
What is the SMILES notation for 1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole?
The canonical SMILES for 1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole is c1ccc2cc(Cn3cc(CCCCc4cn(Cc5ccc6ccccc6c5)nn4)nn3)ccc2c1.
What is the InChIKey of 1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole?
The InChIKey is WELPEACSBASIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6/c1-3-9-27-17-23(13-15-25(27)7-1)19-35-21-29(31-33-35)11-5-6-12-30-22-36(34-32-30)20-24-14-16-26-8-2-4-10-28(26)18-24/h1-4,7-10,13-18,21-22H,5-6,11-12,19-20H2.
What are the key properties of 1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole?
1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole has a molecular weight of 472.60 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-2-ylmethyl)-4-[4-[1-(naphthalen-2-ylmethyl)triazol-4-yl]butyl]triazole is sourced from PubChem (CID 71740605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).