4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate

C16H13N4O2- — CID 6987693

IUPAC4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate
SMILESCc1ccccc1Cn1nnc(-c2ccc(C(=O)[O-])cc2)n1
InChIInChI=1S/C16H14N4O2/c1-11-4-2-3-5-14(11)10-20-18-15(17-19-20)12-6-8-13(9-7-12)16(21)22/h2-9H,10H2,1H3,(H,21,22)/p-1
InChIKeyBJXFMGZBTLQREZ-UHFFFAOYSA-M
MW293.31 g/mol
LogP1.06
Rot. Bonds4

About 4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate

4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate (PubChem CID 6987693) has the molecular formula C16H13N4O2- and a molecular weight of 293.31 g/mol. Its IUPAC name is 4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate.

Molecular Properties

Compound Name4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate
PubChem CID6987693
Molecular FormulaC16H13N4O2-
Molecular Weight293.31 g/mol
Exact Mass293.10
IUPAC Name4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate
SMILESCc1ccccc1Cn1nnc(-c2ccc(C(=O)[O-])cc2)n1
InChIInChI=1S/C16H14N4O2/c1-11-4-2-3-5-14(11)10-20-18-15(17-19-20)12-6-8-13(9-7-12)16(21)22/h2-9H,10H2,1H3,(H,21,22)/p-1
InChIKeyBJXFMGZBTLQREZ-UHFFFAOYSA-M
XLogP1.06
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-chlorophenyl)-2-[(2-methylphenyl)methyl]tetrazole
CID 7490709
N-[(2-methylphenyl)methyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 8684981
5-(4-methylphenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]tetrazole
CID 7465761
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2,4,5-trimethylphenyl)ethanone
CID 7712989
3-[(5-phenyltetrazol-2-yl)methyl]furan-2-carboxylic acid
CID 43244445
2-[(4,5-dimethoxy-2-methylphenyl)methyl]-5-phenyltetrazole
CID 7278075
2-[5-(4-methylphenyl)tetrazol-2-yl]acetic acid
CID 701825
N-[1-(2-methylphenyl)propan-2-yl]-4-(5-phenyltetrazol-2-yl)butanamide
CID 47085930
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
2-[4-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 55356519
1-(2,5-dimethylphenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7465605
methyl 6-[(5-phenyltetrazol-2-yl)methyl]pyridine-3-carboxylate
CID 162443610

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate?
The IUPAC name of 4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate (CID 6987693) is 4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate.
What is the SMILES notation for 4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate?
The canonical SMILES for 4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate is Cc1ccccc1Cn1nnc(-c2ccc(C(=O)[O-])cc2)n1.
What is the InChIKey of 4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate?
The InChIKey is BJXFMGZBTLQREZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N4O2/c1-11-4-2-3-5-14(11)10-20-18-15(17-19-20)12-6-8-13(9-7-12)16(21)22/h2-9H,10H2,1H3,(H,21,22)/p-1.
What are the key properties of 4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate?
4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate has a molecular weight of 293.31 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylphenyl)methyl]tetrazol-5-yl]benzoate is sourced from PubChem (CID 6987693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).