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

C28H28ClN7S — CID 10052714

IUPAC5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H28ClN7S/c1-2-3-4-9-26-30-33-28(37-19-21-12-16-23(29)17-13-21)36(26)18-20-10-14-22(15-11-20)24-7-5-6-8-25(24)27-31-34-35-32-27/h5-8,10-17H,2-4,9,18-19H2,1H3,(H,31,32,34,35)
InChIKeySYNROGAWDRKZBR-UHFFFAOYSA-N
MW530.10 g/mol
LogP6.85
Rot. Bonds11

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

5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 10052714) has the molecular formula C28H28ClN7S and a molecular weight of 530.10 g/mol. Its IUPAC name is 5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID10052714
Molecular FormulaC28H28ClN7S
Molecular Weight530.10 g/mol
Exact Mass529.18
IUPAC Name5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H28ClN7S/c1-2-3-4-9-26-30-33-28(37-19-21-12-16-23(29)17-13-21)36(26)18-20-10-14-22(15-11-20)24-7-5-6-8-25(24)27-31-34-35-32-27/h5-8,10-17H,2-4,9,18-19H2,1H3,(H,31,32,34,35)
InChIKeySYNROGAWDRKZBR-UHFFFAOYSA-N
XLogP6.85
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.10
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10006742
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-{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-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 10052714) is 5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-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-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is SYNROGAWDRKZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7S/c1-2-3-4-9-26-30-33-28(37-19-21-12-16-23(29)17-13-21)36(26)18-20-10-14-22(15-11-20)24-7-5-6-8-25(24)27-31-34-35-32-27/h5-8,10-17H,2-4,9,18-19H2,1H3,(H,31,32,34,35).
What are the key properties of 5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 530.10 g/mol, XLogP of 6.85, 11 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-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 10052714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).