(1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate

C14H18N4O4 — CID 166205114

IUPAC(1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2nnnn2C)cc1OCC
InChIInChI=1S/C14H18N4O4/c1-4-20-11-7-6-10(8-12(11)21-5-2)14(19)22-9-13-15-16-17-18(13)3/h6-8H,4-5,9H2,1-3H3
InChIKeyRBGNYZZBIGURAY-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.36
Rot. Bonds7

About (1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate

(1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate (PubChem CID 166205114) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is (1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate.

Molecular Properties

Compound Name(1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate
PubChem CID166205114
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name(1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2nnnn2C)cc1OCC
InChIInChI=1S/C14H18N4O4/c1-4-20-11-7-6-10(8-12(11)21-5-2)14(19)22-9-13-15-16-17-18(13)3/h6-8H,4-5,9H2,1-3H3
InChIKeyRBGNYZZBIGURAY-UHFFFAOYSA-N
XLogP1.36
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3,4-diethoxybenzoate
CID 586407
(1-propyltetrazol-5-yl)methyl 4-butoxy-3-methoxybenzoate
CID 55398660
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate
CID 61323181
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
(3,4,5-trimethoxyphenyl)methyl 3,4-diethoxybenzoate
CID 9095626
ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate
CID 82795987
ethyl 3-ethoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682643
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
bis(3,4-diethoxyphenyl)methanone
CID 135325793
(1-propyltetrazol-5-yl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 8628062
4-[(3,4-diethoxybenzoyl)amino]-1-methylpyrazole-5-carboxamide
CID 19412187
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401

Frequently Asked Questions

What is the IUPAC name of (1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate?
The IUPAC name of (1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate (CID 166205114) is (1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate.
What is the SMILES notation for (1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate?
The canonical SMILES for (1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate is CCOc1ccc(C(=O)OCc2nnnn2C)cc1OCC.
What is the InChIKey of (1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate?
The InChIKey is RBGNYZZBIGURAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-4-20-11-7-6-10(8-12(11)21-5-2)14(19)22-9-13-15-16-17-18(13)3/h6-8H,4-5,9H2,1-3H3.
What are the key properties of (1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate?
(1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate has a molecular weight of 306.32 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate is sourced from PubChem (CID 166205114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).