(1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate

C17H15N7O2 — CID 27723786

IUPAC(1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCc3nnnn3-c3ccccc3)ccc21
InChIInChI=1S/C17H15N7O2/c1-2-23-15-9-8-12(10-14(15)18-21-23)17(25)26-11-16-19-20-22-24(16)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeyVQRCJKZUKCSXSI-UHFFFAOYSA-N
MW349.35 g/mol
LogP1.78
Rot. Bonds5

About (1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate

(1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate (PubChem CID 27723786) has the molecular formula C17H15N7O2 and a molecular weight of 349.35 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate
PubChem CID27723786
Molecular FormulaC17H15N7O2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name(1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCc3nnnn3-c3ccccc3)ccc21
InChIInChI=1S/C17H15N7O2/c1-2-23-15-9-8-12(10-14(15)18-21-23)17(25)26-11-16-19-20-22-24(16)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeyVQRCJKZUKCSXSI-UHFFFAOYSA-N
XLogP1.78
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

cyanomethyl 1-ethylbenzotriazole-5-carboxylate
CID 7806064
(3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 7806069
[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806129
(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
CID 27687882
ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate
CID 4913004
(1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 27789679
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 18292412
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 7805849
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806110
ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
CID 91811951
2-(4-methoxyphenoxy)ethyl 1-ethylbenzotriazole-5-carboxylate
CID 7805787
(1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate
CID 18199317

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate (CID 27723786) is (1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCc3nnnn3-c3ccccc3)ccc21.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is VQRCJKZUKCSXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O2/c1-2-23-15-9-8-12(10-14(15)18-21-23)17(25)26-11-16-19-20-22-24(16)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3.
What are the key properties of (1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate?
(1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 349.35 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 27723786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).