5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole

C31H30N8O2 — CID 159213434

IUPAC5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole
SMILESCC(C)n1nnc(-c2ccc(OCc3ccccc3)cc2)n1.c1ccc(COc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C17H18N4O.C14H12N4O/c1-13(2)21-19-17(18-20-21)15-8-10-16(11-9-15)22-12-14-6-4-3-5-7-14;1-2-4-11(5-3-1)10-19-13-8-6-12(7-9-13)14-15-17-18-16-14/h3-11,13H,12H2,1-2H3;1-9H,10H2,(H,15,16,17,18)
InChIKeyKQTWPZSFPKZVKS-UHFFFAOYSA-N
MW546.64 g/mol
LogP5.95
Rot. Bonds9

About 5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole

5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole (PubChem CID 159213434) has the molecular formula C31H30N8O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole.

Molecular Properties

Compound Name5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole
PubChem CID159213434
Molecular FormulaC31H30N8O2
Molecular Weight546.64 g/mol
Exact Mass546.25
IUPAC Name5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole
SMILESCC(C)n1nnc(-c2ccc(OCc3ccccc3)cc2)n1.c1ccc(COc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C17H18N4O.C14H12N4O/c1-13(2)21-19-17(18-20-21)15-8-10-16(11-9-15)22-12-14-6-4-3-5-7-14;1-2-4-11(5-3-1)10-19-13-8-6-12(7-9-13)14-15-17-18-16-14/h3-11,13H,12H2,1-2H3;1-9H,10H2,(H,15,16,17,18)
InChIKeyKQTWPZSFPKZVKS-UHFFFAOYSA-N
XLogP5.95
TPSA116.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-[(3-chlorophenyl)methoxy]phenyl]-2H-tetrazole
CID 10613243
5-(3-methoxy-4-phenylmethoxyphenyl)-2H-tetrazole
CID 863210
2-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]acetate
CID 7200380
[4-(2-propan-2-yltetrazol-5-yl)phenyl]methanol
CID 84786119
5-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-tetrazole;hydrochloride
CID 163327284
5-[2,4-bis(phenylmethoxy)phenyl]-2H-tetrazole;hydrate
CID 22010194
1-ethyl-N-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-amine
CID 4727455
2-propan-2-yl-5-(4-propan-2-ylphenyl)tetrazole
CID 126669266
5-[4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]-2H-tetrazole
CID 18973897
2-[[4-[1-[4-(2H-tetrazol-5-yl)phenyl]propan-2-yl]phenoxy]methyl]quinoline
CID 14995132
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 7465690
2-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]phenoxy]methyl]quinoline
CID 10293984

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole?
The IUPAC name of 5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole (CID 159213434) is 5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole.
What is the SMILES notation for 5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole?
The canonical SMILES for 5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole is CC(C)n1nnc(-c2ccc(OCc3ccccc3)cc2)n1.c1ccc(COc2ccc(-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of 5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole?
The InChIKey is KQTWPZSFPKZVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O.C14H12N4O/c1-13(2)21-19-17(18-20-21)15-8-10-16(11-9-15)22-12-14-6-4-3-5-7-14;1-2-4-11(5-3-1)10-19-13-8-6-12(7-9-13)14-15-17-18-16-14/h3-11,13H,12H2,1-2H3;1-9H,10H2,(H,15,16,17,18).
What are the key properties of 5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole?
5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole has a molecular weight of 546.64 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylmethoxyphenyl)-2-propan-2-yltetrazole;5-(4-phenylmethoxyphenyl)-2H-tetrazole is sourced from PubChem (CID 159213434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).