5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole

C85H80ClFN44 — CID 159225872

IUPAC5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole
SMILESCc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Clc1cccc(-c2nn[nH]n2)c1.Fc1ccccc1-c1nn[nH]n1.c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/8C8H8N4.C7H5ClN4.C7H5FN4.C7H6N4/c8*1-6-2-4-7(5-3-6)8-9-11-12-10-8;8-6-3-1-2-5(4-6)7-9-11-12-10-7;8-6-4-2-1-3-5(6)7-9-11-12-10-7;1-2-4-6(5-3-1)7-8-10-11-9-7/h8*2-5H,1H3,(H,9,10,11,12);2*1-4H,(H,9,10,11,12);1-5H,(H,8,9,10,11)
InChIKeyKSGWJGYMIHSRJN-UHFFFAOYSA-N
MW1772.33 g/mol
LogP12.79
Rot. Bonds11

About 5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole

5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole (PubChem CID 159225872) has the molecular formula C85H80ClFN44 and a molecular weight of 1772.33 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole
PubChem CID159225872
Molecular FormulaC85H80ClFN44
Molecular Weight1772.33 g/mol
Exact Mass1770.73
IUPAC Name5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole
SMILESCc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Clc1cccc(-c2nn[nH]n2)c1.Fc1ccccc1-c1nn[nH]n1.c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/8C8H8N4.C7H5ClN4.C7H5FN4.C7H6N4/c8*1-6-2-4-7(5-3-6)8-9-11-12-10-8;8-6-3-1-2-5(4-6)7-9-11-12-10-7;8-6-4-2-1-3-5(6)7-9-11-12-10-7;1-2-4-6(5-3-1)7-8-10-11-9-7/h8*2-5H,1H3,(H,9,10,11,12);2*1-4H,(H,9,10,11,12);1-5H,(H,8,9,10,11)
InChIKeyKSGWJGYMIHSRJN-UHFFFAOYSA-N
XLogP12.79
TPSA599.06 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds11
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001772.33
LogP ≤ 512.79
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

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Related Compounds

5-(3-methylphenyl)-2H-tetrazole;bis(5-(4-methylphenyl)-2H-tetrazole)
CID 157257840
5-(3,4-difluorophenyl)-2H-tetrazole
CID 43658630
5-(2-methyl-6-phenylphenyl)-2H-tetrazole;hydrate
CID 172761418
5-(3-chloro-2-fluorophenyl)-2H-tetrazole
CID 63034901
N-benzyl-4-chloro-2-fluoro-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide
CID 66930484
3-fluoro-2-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]phenol
CID 137336817
5-chloro-2-[2-(2H-tetrazol-5-yl)phenoxy]phenol
CID 157441605
5-[4-[(3-chlorophenyl)methoxy]phenyl]-2H-tetrazole
CID 10613243
3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid
CID 171351889
2-methyl-N-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]propan-2-amine
CID 139791602
ethane;5-(2-methylphenyl)-2H-tetrazole
CID 91346889
N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370119

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole?
The IUPAC name of 5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole (CID 159225872) is 5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole.
What is the SMILES notation for 5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole?
The canonical SMILES for 5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole is Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Cc1ccc(-c2nn[nH]n2)cc1.Clc1cccc(-c2nn[nH]n2)c1.Fc1ccccc1-c1nn[nH]n1.c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole?
The InChIKey is KSGWJGYMIHSRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/8C8H8N4.C7H5ClN4.C7H5FN4.C7H6N4/c8*1-6-2-4-7(5-3-6)8-9-11-12-10-8;8-6-3-1-2-5(4-6)7-9-11-12-10-7;8-6-4-2-1-3-5(6)7-9-11-12-10-7;1-2-4-6(5-3-1)7-8-10-11-9-7/h8*2-5H,1H3,(H,9,10,11,12);2*1-4H,(H,9,10,11,12);1-5H,(H,8,9,10,11).
What are the key properties of 5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole?
5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole has a molecular weight of 1772.33 g/mol, XLogP of 12.79, 11 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2H-tetrazole;5-(2-fluorophenyl)-2H-tetrazole;octakis(5-(4-methylphenyl)-2H-tetrazole);5-phenyl-2H-tetrazole is sourced from PubChem (CID 159225872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).