4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole

C34H32N6O3S — CID 118710379

IUPAC4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole
SMILESCC(Cc1cn(Cc2ccccc2)nn1)(OCc1cn(Cc2ccccc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H32N6O3S/c1-34(21-30-24-39(37-35-30)22-27-11-5-2-6-12-27,43-26-31-25-40(38-36-31)23-28-13-7-3-8-14-28)29-17-19-33(20-18-29)44(41,42)32-15-9-4-10-16-32/h2-20,24-25H,21-23,26H2,1H3
InChIKeyFYSHDJPKIQEVDK-UHFFFAOYSA-N
MW604.74 g/mol
LogP5.47
Rot. Bonds12

About 4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole

4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole (PubChem CID 118710379) has the molecular formula C34H32N6O3S and a molecular weight of 604.74 g/mol. Its IUPAC name is 4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole.

Molecular Properties

Compound Name4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole
PubChem CID118710379
Molecular FormulaC34H32N6O3S
Molecular Weight604.74 g/mol
Exact Mass604.23
IUPAC Name4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole
SMILESCC(Cc1cn(Cc2ccccc2)nn1)(OCc1cn(Cc2ccccc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H32N6O3S/c1-34(21-30-24-39(37-35-30)22-27-11-5-2-6-12-27,43-26-31-25-40(38-36-31)23-28-13-7-3-8-14-28)29-17-19-33(20-18-29)44(41,42)32-15-9-4-10-16-32/h2-20,24-25H,21-23,26H2,1H3
InChIKeyFYSHDJPKIQEVDK-UHFFFAOYSA-N
XLogP5.47
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(1-benzyltriazol-4-yl)methyl benzoate
CID 16745949
1,4-dibenzyltriazole
CID 56663361
2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid
CID 90047737
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
4-[[4-(ethoxymethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 167810001
1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene
CID 2948852
1-benzyl-4-[(2-bromophenoxy)methyl]triazole
CID 132505108
1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole
CID 169095528
2-[2-(1-benzyltriazol-4-yl)ethyl]pyridine
CID 112718307
tris(1-benzyltriazol-4-yl)methoxyphosphane
CID 70803193
2-[[1-[[3-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-5-[[1-[[4-[4-[[4-[[3,5-bis[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]phenoxy]methyl]triazol-1-yl]methyl]phenyl]sulfonylphenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 102497220
4-[[4-(2-phenylpropyl)triazol-1-yl]methyl]benzenesulfonamide
CID 56715134

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole?
The IUPAC name of 4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole (CID 118710379) is 4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole.
What is the SMILES notation for 4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole?
The canonical SMILES for 4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole is CC(Cc1cn(Cc2ccccc2)nn1)(OCc1cn(Cc2ccccc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole?
The InChIKey is FYSHDJPKIQEVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O3S/c1-34(21-30-24-39(37-35-30)22-27-11-5-2-6-12-27,43-26-31-25-40(38-36-31)23-28-13-7-3-8-14-28)29-17-19-33(20-18-29)44(41,42)32-15-9-4-10-16-32/h2-20,24-25H,21-23,26H2,1H3.
What are the key properties of 4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole?
4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole has a molecular weight of 604.74 g/mol, XLogP of 5.47, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(benzenesulfonyl)phenyl]-2-[(1-benzyltriazol-4-yl)methoxy]propyl]-1-benzyltriazole is sourced from PubChem (CID 118710379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).