(1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate

C20H18N4O2 — CID 9231186

IUPAC(1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate
SMILESCCCn1nnnc1COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H18N4O2/c1-2-11-24-18(21-22-23-24)13-26-20(25)19-16-9-5-3-7-14(16)12-15-8-4-6-10-17(15)19/h3-10,12H,2,11,13H2,1H3
InChIKeyKHVBTDHVBFUAQO-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.75
Rot. Bonds5

About (1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate

(1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate (PubChem CID 9231186) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate
PubChem CID9231186
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name(1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate
SMILESCCCn1nnnc1COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H18N4O2/c1-2-11-24-18(21-22-23-24)13-26-20(25)19-16-9-5-3-7-14(16)12-15-8-4-6-10-17(15)19/h3-10,12H,2,11,13H2,1H3
InChIKeyKHVBTDHVBFUAQO-UHFFFAOYSA-N
XLogP3.75
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate
CID 55399432
(1-propyltetrazol-5-yl)methyl 2,3-dimethoxybenzoate
CID 9203407
(1-propyltetrazol-5-yl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 8628062
(1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate
CID 55399271
(1-propyltetrazol-5-yl)methyl 3-(dimethylamino)benzoate
CID 55397232
(1-propyltetrazol-5-yl)methyl 3-(methoxymethyl)benzoate
CID 55402390
(1-propyltetrazol-5-yl)methyl furan-3-carboxylate
CID 55463280
(1-propyltetrazol-5-yl)methyl 2-phenoxyacetate
CID 55397419
(1-propyltetrazol-5-yl)methyl 4-(dimethylamino)benzoate
CID 55397270
(1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 9019943
(1-propyltetrazol-5-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 18098853
(1-propyltetrazol-5-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 55400541

Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate (CID 9231186) is (1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate is CCCn1nnnc1COC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate?
The InChIKey is KHVBTDHVBFUAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-2-11-24-18(21-22-23-24)13-26-20(25)19-16-9-5-3-7-14(16)12-15-8-4-6-10-17(15)19/h3-10,12H,2,11,13H2,1H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate?
(1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate is sourced from PubChem (CID 9231186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).