5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole

C27H26ClN7OS — CID 10052777

IUPAC5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(S(=O)Cc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26ClN7OS/c1-2-3-8-25-29-32-27(37(36)18-20-11-15-22(28)16-12-20)35(25)17-19-9-13-21(14-10-19)23-6-4-5-7-24(23)26-30-33-34-31-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,30,31,33,34)
InChIKeyLURPQFIBDRQZSN-UHFFFAOYSA-N
MW532.07 g/mol
LogP5.48
Rot. Bonds10

About 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10052777) has the molecular formula C27H26ClN7OS and a molecular weight of 532.07 g/mol. Its IUPAC name is 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10052777
Molecular FormulaC27H26ClN7OS
Molecular Weight532.07 g/mol
Exact Mass531.16
IUPAC Name5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(S(=O)Cc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26ClN7OS/c1-2-3-8-25-29-32-27(37(36)18-20-11-15-22(28)16-12-20)35(25)17-19-9-13-21(14-10-19)23-6-4-5-7-24(23)26-30-33-34-31-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,30,31,33,34)
InChIKeyLURPQFIBDRQZSN-UHFFFAOYSA-N
XLogP5.48
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.07
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 10052777) is 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCc1nnc(S(=O)Cc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is LURPQFIBDRQZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7OS/c1-2-3-8-25-29-32-27(37(36)18-20-11-15-22(28)16-12-20)35(25)17-19-9-13-21(14-10-19)23-6-4-5-7-24(23)26-30-33-34-31-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,30,31,33,34).
What are the key properties of 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 532.07 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10052777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).