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

C30H32N6O2 — CID 118529660

IUPAC1-(2-ethoxyethyl)-5-[3-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole
SMILESCCOCCn1nc(-c2ccccc2)nc1-c1cccc(-c2nc(-c3ccccc3)nn2CCOCC)c1
InChIInChI=1S/C30H32N6O2/c1-3-37-20-18-35-29(31-27(33-35)23-12-7-5-8-13-23)25-16-11-17-26(22-25)30-32-28(24-14-9-6-10-15-24)34-36(30)19-21-38-4-2/h5-17,22H,3-4,18-21H2,1-2H3
InChIKeySYVMOZNQQFTMPL-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.61
Rot. Bonds12

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

1-(2-ethoxyethyl)-5-[3-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole (PubChem CID 118529660) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-5-[3-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-5-[3-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole
PubChem CID118529660
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Name1-(2-ethoxyethyl)-5-[3-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole
SMILESCCOCCn1nc(-c2ccccc2)nc1-c1cccc(-c2nc(-c3ccccc3)nn2CCOCC)c1
InChIInChI=1S/C30H32N6O2/c1-3-37-20-18-35-29(31-27(33-35)23-12-7-5-8-13-23)25-16-11-17-26(22-25)30-32-28(24-14-9-6-10-15-24)34-36(30)19-21-38-4-2/h5-17,22H,3-4,18-21H2,1-2H3
InChIKeySYVMOZNQQFTMPL-UHFFFAOYSA-N
XLogP5.61
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-(2-ethoxyethyl)-5-[3-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole?
The IUPAC name of 1-(2-ethoxyethyl)-5-[3-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole (CID 118529660) is 1-(2-ethoxyethyl)-5-[3-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole.
What is the SMILES notation for 1-(2-ethoxyethyl)-5-[3-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole?
The canonical SMILES for 1-(2-ethoxyethyl)-5-[3-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole is CCOCCn1nc(-c2ccccc2)nc1-c1cccc(-c2nc(-c3ccccc3)nn2CCOCC)c1.
What is the InChIKey of 1-(2-ethoxyethyl)-5-[3-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole?
The InChIKey is SYVMOZNQQFTMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-3-37-20-18-35-29(31-27(33-35)23-12-7-5-8-13-23)25-16-11-17-26(22-25)30-32-28(24-14-9-6-10-15-24)34-36(30)19-21-38-4-2/h5-17,22H,3-4,18-21H2,1-2H3.
What are the key properties of 1-(2-ethoxyethyl)-5-[3-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole?
1-(2-ethoxyethyl)-5-[3-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole has a molecular weight of 508.63 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-5-[3-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-phenyl-1,2,4-triazole is sourced from PubChem (CID 118529660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).