1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole

C29H27N9S — CID 71289252

IUPAC1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nc(SCc3cn(Cc4ccccc4)nn3)n(Cc3cn(Cc4ccccc4)nn3)n2)cc1
InChIInChI=1S/C29H27N9S/c1-22-12-14-25(15-13-22)28-30-29(39-21-27-19-37(35-32-27)17-24-10-6-3-7-11-24)38(33-28)20-26-18-36(34-31-26)16-23-8-4-2-5-9-23/h2-15,18-19H,16-17,20-21H2,1H3
InChIKeyGTNSXGDQPZUGTQ-UHFFFAOYSA-N
MW533.67 g/mol
LogP4.87
Rot. Bonds10

About 1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole

1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole (PubChem CID 71289252) has the molecular formula C29H27N9S and a molecular weight of 533.67 g/mol. Its IUPAC name is 1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole
PubChem CID71289252
Molecular FormulaC29H27N9S
Molecular Weight533.67 g/mol
Exact Mass533.21
IUPAC Name1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nc(SCc3cn(Cc4ccccc4)nn3)n(Cc3cn(Cc4ccccc4)nn3)n2)cc1
InChIInChI=1S/C29H27N9S/c1-22-12-14-25(15-13-22)28-30-29(39-21-27-19-37(35-32-27)17-24-10-6-3-7-11-24)38(33-28)20-26-18-36(34-31-26)16-23-8-4-2-5-9-23/h2-15,18-19H,16-17,20-21H2,1H3
InChIKeyGTNSXGDQPZUGTQ-UHFFFAOYSA-N
XLogP4.87
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole (CID 71289252) is 1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(-c2nc(SCc3cn(Cc4ccccc4)nn3)n(Cc3cn(Cc4ccccc4)nn3)n2)cc1.
What is the InChIKey of 1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is GTNSXGDQPZUGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9S/c1-22-12-14-25(15-13-22)28-30-29(39-21-27-19-37(35-32-27)17-24-10-6-3-7-11-24)38(33-28)20-26-18-36(34-31-26)16-23-8-4-2-5-9-23/h2-15,18-19H,16-17,20-21H2,1H3.
What are the key properties of 1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole?
1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 533.67 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyltriazol-4-yl)methyl]-5-[(1-benzyltriazol-4-yl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 71289252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).