(3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate

C17H16N4O2 — CID 23541004

IUPAC(3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate
SMILESCc1cccc(COC(=O)c2ccc(-c3nnnn3C)cc2)c1
InChIInChI=1S/C17H16N4O2/c1-12-4-3-5-13(10-12)11-23-17(22)15-8-6-14(7-9-15)16-18-19-20-21(16)2/h3-10H,11H2,1-2H3
InChIKeyHHVPYJCQZSUEBN-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.54
Rot. Bonds4

About (3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate

(3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate (PubChem CID 23541004) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate
PubChem CID23541004
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate
SMILESCc1cccc(COC(=O)c2ccc(-c3nnnn3C)cc2)c1
InChIInChI=1S/C17H16N4O2/c1-12-4-3-5-13(10-12)11-23-17(22)15-8-6-14(7-9-15)16-18-19-20-21(16)2/h3-10H,11H2,1-2H3
InChIKeyHHVPYJCQZSUEBN-UHFFFAOYSA-N
XLogP2.54
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-pyrrolidin-1-ylethyl 4-(1-methyltetrazol-5-yl)benzoate
CID 23540946
(3-methylphenyl)methyl 6-methoxypyridine-3-carboxylate
CID 55443929
pent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate
CID 23541060
1-methyl-5-(3-methylphenyl)tetrazole
CID 23384026
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
(3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204428
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931
[4-(1-methyltetrazol-5-yl)phenyl]methanamine
CID 82228462
(3-methylphenyl)methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 42585435
(3-methylphenyl)methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 42585510
(4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 7617556
(3-methylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 50764009

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate?
The IUPAC name of (3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate (CID 23541004) is (3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate.
What is the SMILES notation for (3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate?
The canonical SMILES for (3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate is Cc1cccc(COC(=O)c2ccc(-c3nnnn3C)cc2)c1.
What is the InChIKey of (3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate?
The InChIKey is HHVPYJCQZSUEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12-4-3-5-13(10-12)11-23-17(22)15-8-6-14(7-9-15)16-18-19-20-21(16)2/h3-10H,11H2,1-2H3.
What are the key properties of (3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate?
(3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate has a molecular weight of 308.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate is sourced from PubChem (CID 23541004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).