N-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide

C28H27ClN8OS — CID 10053499

IUPACN-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide
SMILESCCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H27ClN8OS/c1-2-3-8-25-31-34-28(39-18-20-9-13-21(29)14-10-20)37(25)17-19-11-15-22(16-12-19)30-27(38)24-7-5-4-6-23(24)26-32-35-36-33-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,30,38)(H,32,33,35,36)
InChIKeyAFNFXTCZKDGUEX-UHFFFAOYSA-N
MW559.10 g/mol
LogP6.05
Rot. Bonds11

About N-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide

N-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide (PubChem CID 10053499) has the molecular formula C28H27ClN8OS and a molecular weight of 559.10 g/mol. Its IUPAC name is N-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide
PubChem CID10053499
Molecular FormulaC28H27ClN8OS
Molecular Weight559.10 g/mol
Exact Mass558.17
IUPAC NameN-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide
SMILESCCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H27ClN8OS/c1-2-3-8-25-31-34-28(39-18-20-9-13-21(29)14-10-20)37(25)17-19-11-15-22(16-12-19)30-27(38)24-7-5-4-6-23(24)26-32-35-36-33-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,30,38)(H,32,33,35,36)
InChIKeyAFNFXTCZKDGUEX-UHFFFAOYSA-N
XLogP6.05
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.10
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of N-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide (CID 10053499) is N-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for N-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for N-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide is CCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide?
The InChIKey is AFNFXTCZKDGUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN8OS/c1-2-3-8-25-31-34-28(39-18-20-9-13-21(29)14-10-20)37(25)17-19-11-15-22(16-12-19)30-27(38)24-7-5-4-6-23(24)26-32-35-36-33-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,30,38)(H,32,33,35,36).
What are the key properties of N-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide?
N-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide has a molecular weight of 559.10 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10053499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).