1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole

C32H28N6 — CID 102500812

IUPAC1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole
SMILESCc1ccc(-c2nnn(Cc3ccccc3)c2-c2c(-c3ccc(C)cc3)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C32H28N6/c1-23-13-17-27(18-14-23)29-31(37(35-33-29)21-25-9-5-3-6-10-25)32-30(28-19-15-24(2)16-20-28)34-36-38(32)22-26-11-7-4-8-12-26/h3-20H,21-22H2,1-2H3
InChIKeySPVWHALZNWCMQK-UHFFFAOYSA-N
MW496.62 g/mol
LogP6.58
Rot. Bonds7

About 1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole

1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole (PubChem CID 102500812) has the molecular formula C32H28N6 and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole.

Molecular Properties

Compound Name1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole
PubChem CID102500812
Molecular FormulaC32H28N6
Molecular Weight496.62 g/mol
Exact Mass496.24
IUPAC Name1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole
SMILESCc1ccc(-c2nnn(Cc3ccccc3)c2-c2c(-c3ccc(C)cc3)nnn2Cc2ccccc2)cc1
InChIInChI=1S/C32H28N6/c1-23-13-17-27(18-14-23)29-31(37(35-33-29)21-25-9-5-3-6-10-25)32-30(28-19-15-24(2)16-20-28)34-36-38(32)22-26-11-7-4-8-12-26/h3-20H,21-22H2,1-2H3
InChIKeySPVWHALZNWCMQK-UHFFFAOYSA-N
XLogP6.58
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole?
The IUPAC name of 1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole (CID 102500812) is 1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole.
What is the SMILES notation for 1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole?
The canonical SMILES for 1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole is Cc1ccc(-c2nnn(Cc3ccccc3)c2-c2c(-c3ccc(C)cc3)nnn2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole?
The InChIKey is SPVWHALZNWCMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6/c1-23-13-17-27(18-14-23)29-31(37(35-33-29)21-25-9-5-3-6-10-25)32-30(28-19-15-24(2)16-20-28)34-36-38(32)22-26-11-7-4-8-12-26/h3-20H,21-22H2,1-2H3.
What are the key properties of 1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole?
1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole has a molecular weight of 496.62 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole is sourced from PubChem (CID 102500812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).