propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate

C12H14N4O2 — CID 2902401

IUPACpropan-2-yl 2-(5-phenyltetrazol-2-yl)acetate
SMILESCC(C)OC(=O)Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C12H14N4O2/c1-9(2)18-11(17)8-16-14-12(13-15-16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyMHPLVIDDEXFYHV-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.29
Rot. Bonds4

About propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate

propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate (PubChem CID 2902401) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-phenyltetrazol-2-yl)acetate
PubChem CID2902401
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Namepropan-2-yl 2-(5-phenyltetrazol-2-yl)acetate
SMILESCC(C)OC(=O)Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C12H14N4O2/c1-9(2)18-11(17)8-16-14-12(13-15-16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyMHPLVIDDEXFYHV-UHFFFAOYSA-N
XLogP1.29
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoic acid
CID 2892535
Ethyl (5-phenyl-2H-tetrazol-2-yl)acetate
CID 583011
2-(5-(4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl)acetic acid
CID 701825
[5-(2-Fluoro-phenyl)-tetrazol-2-yl]-acetic acid
CID 579001
2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetic acid
CID 1086563
3-[5-(4-Isopropyl-phenyl)-tetrazol-2-yl]-propionic acid methyl ester
CID 644796
3-[5-(4-Ethylphenyl)-2-tetrazolyl]propanoic acid methyl ester
CID 647427
(2-Oxooxolan-3-yl) 2-(5-phenyltetrazol-2-yl)acetate
CID 2997552
3-(5-phenyl-2H-tetraazol-2-yl)propanoic acid
CID 845287
2-(5-phenyl-2H-tetrazol-2-yl)ethanol
CID 583007
2H-Tetrazole-2-acetic acid, 5-(4-chlorophenyl)-, ethyl ester
CID 863228
[5-(4-Methylsulfanyl-phenyl)-tetrazol-2-yl]-acetic acid ethyl ester
CID 644880

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate?
The IUPAC name of propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate (CID 2902401) is propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate?
The canonical SMILES for propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate is CC(C)OC(=O)Cn1nnc(-c2ccccc2)n1.
What is the InChIKey of propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate?
The InChIKey is MHPLVIDDEXFYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9(2)18-11(17)8-16-14-12(13-15-16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate?
propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate has a molecular weight of 246.27 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate is sourced from PubChem (CID 2902401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).