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

C27H26ClN7S — CID 10006742

IUPAC5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCc2ccccc2Cl)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26ClN7S/c1-2-3-12-25-29-32-27(36-18-21-8-4-7-11-24(21)28)35(25)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)26-30-33-34-31-26/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,30,31,33,34)
InChIKeyYFVBMRHGEXLHQG-UHFFFAOYSA-N
MW516.07 g/mol
LogP6.46
Rot. Bonds10

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

5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10006742) has the molecular formula C27H26ClN7S and a molecular weight of 516.07 g/mol. Its IUPAC name is 5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10006742
Molecular FormulaC27H26ClN7S
Molecular Weight516.07 g/mol
Exact Mass515.17
IUPAC Name5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nnc(SCc2ccccc2Cl)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26ClN7S/c1-2-3-12-25-29-32-27(36-18-21-8-4-7-11-24(21)28)35(25)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)26-30-33-34-31-26/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,30,31,33,34)
InChIKeyYFVBMRHGEXLHQG-UHFFFAOYSA-N
XLogP6.46
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.07
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932
5-{4''-[3-Butyl-5-(4-chloro-benzylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-yl}-1H-tetrazole
CID 9914502
5-[4''-(3-Butyl-5-isobutylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 9981071
5-[4''-(3-Butyl-5-cyclohexylmethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 10032191
5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10032367
5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10052714
5-{4''-[3-Butyl-5-(4-chloro-phenylmethanesulfinyl)-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-yl}-1H-tetrazole
CID 10052777
5-[4''-(3-Butyl-5-methylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 10076683
5-[4''-(3-Butyl-5-methanesulfonyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 10094614
5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 10096735
5-[4''-(3-Butyl-5-phenethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 10323527
5-{4''-[3-Butyl-5-(4-chloro-phenylmethanesulfonyl)-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-yl}-1H-tetrazole
CID 10395045

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 10006742) is 5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCc1nnc(SCc2ccccc2Cl)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is YFVBMRHGEXLHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7S/c1-2-3-12-25-29-32-27(36-18-21-8-4-7-11-24(21)28)35(25)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)26-30-33-34-31-26/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,30,31,33,34).
What are the key properties of 5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 516.07 g/mol, XLogP of 6.46, 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-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10006742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).