3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole

C20H20N6 — CID 599094

IUPAC3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole
SMILESc1ccc(-c2n[nH]c(CCCCc3nc(-c4ccccc4)n[nH]3)n2)cc1
InChIInChI=1S/C20H20N6/c1-3-9-15(10-4-1)19-21-17(23-25-19)13-7-8-14-18-22-20(26-24-18)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,21,23,25)(H,22,24,26)
InChIKeyMBTWBNYCECEIAW-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.82
Rot. Bonds7

About 3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole

3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole (PubChem CID 599094) has the molecular formula C20H20N6 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole
PubChem CID599094
Molecular FormulaC20H20N6
Molecular Weight344.42 g/mol
Exact Mass344.17
IUPAC Name3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole
SMILESc1ccc(-c2n[nH]c(CCCCc3nc(-c4ccccc4)n[nH]3)n2)cc1
InChIInChI=1S/C20H20N6/c1-3-9-15(10-4-1)19-21-17(23-25-19)13-7-8-14-18-22-20(26-24-18)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,21,23,25)(H,22,24,26)
InChIKeyMBTWBNYCECEIAW-UHFFFAOYSA-N
XLogP3.82
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole?
The IUPAC name of 3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole (CID 599094) is 3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole is c1ccc(-c2n[nH]c(CCCCc3nc(-c4ccccc4)n[nH]3)n2)cc1.
What is the InChIKey of 3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole?
The InChIKey is MBTWBNYCECEIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6/c1-3-9-15(10-4-1)19-21-17(23-25-19)13-7-8-14-18-22-20(26-24-18)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2,(H,21,23,25)(H,22,24,26).
What are the key properties of 3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole?
3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole has a molecular weight of 344.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)butyl]-1H-1,2,4-triazole is sourced from PubChem (CID 599094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).