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

C26H24ClN7S — CID 10032367

IUPAC5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H24ClN7S/c1-2-5-24-28-31-26(35-17-19-10-14-21(27)15-11-19)34(24)16-18-8-12-20(13-9-18)22-6-3-4-7-23(22)25-29-32-33-30-25/h3-4,6-15H,2,5,16-17H2,1H3,(H,29,30,32,33)
InChIKeyCXMJABJRBRKBAJ-UHFFFAOYSA-N
MW502.05 g/mol
LogP6.07
Rot. Bonds9

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

5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10032367) has the molecular formula C26H24ClN7S and a molecular weight of 502.05 g/mol. Its IUPAC name is 5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10032367
Molecular FormulaC26H24ClN7S
Molecular Weight502.05 g/mol
Exact Mass501.15
IUPAC Name5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H24ClN7S/c1-2-5-24-28-31-26(35-17-19-10-14-21(27)15-11-19)34(24)16-18-8-12-20(13-9-18)22-6-3-4-7-23(22)25-29-32-33-30-25/h3-4,6-15H,2,5,16-17H2,1H3,(H,29,30,32,33)
InChIKeyCXMJABJRBRKBAJ-UHFFFAOYSA-N
XLogP6.07
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.05
LogP ≤ 56.07
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-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 10032367) is 5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is CXMJABJRBRKBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7S/c1-2-5-24-28-31-26(35-17-19-10-14-21(27)15-11-19)34(24)16-18-8-12-20(13-9-18)22-6-3-4-7-23(22)25-29-32-33-30-25/h3-4,6-15H,2,5,16-17H2,1H3,(H,29,30,32,33).
What are the key properties of 5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 502.05 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10032367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).