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

C27H26ClN7O2S — CID 10395045

IUPAC5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfonyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26ClN7O2S/c1-2-3-8-25-29-32-27(38(36,37)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)
InChIKeySFEAZLPYCTUTIE-UHFFFAOYSA-N
MW548.07 g/mol
LogP5.14
Rot. Bonds10

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

5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfonyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10395045) has the molecular formula C27H26ClN7O2S and a molecular weight of 548.07 g/mol. Its IUPAC name is 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfonyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfonyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10395045
Molecular FormulaC27H26ClN7O2S
Molecular Weight548.07 g/mol
Exact Mass547.16
IUPAC Name5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfonyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26ClN7O2S/c1-2-3-8-25-29-32-27(38(36,37)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)
InChIKeySFEAZLPYCTUTIE-UHFFFAOYSA-N
XLogP5.14
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.07
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfonyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfonyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 10395045) is 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfonyl]-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)methylsulfonyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfonyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfonyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is SFEAZLPYCTUTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O2S/c1-2-3-8-25-29-32-27(38(36,37)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)methylsulfonyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfonyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 548.07 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfonyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10395045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).