3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate

C16H22N4O2 — CID 86902685

IUPAC3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCCCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C16H22N4O2/c1-13(2)9-10-15(21)22-12-6-11-20-18-16(17-19-20)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyUVJZZSRZBOFIGP-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.71
Rot. Bonds8

About 3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate

3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate (PubChem CID 86902685) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate.

Molecular Properties

Compound Name3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate
PubChem CID86902685
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCCCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C16H22N4O2/c1-13(2)9-10-15(21)22-12-6-11-20-18-16(17-19-20)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyUVJZZSRZBOFIGP-UHFFFAOYSA-N
XLogP2.71
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-phenyltetrazol-2-yl)propyl 2-cyclopentylacetate
CID 86902646
3-(5-phenyltetrazol-2-yl)propyl 3-[(2S)-oxolan-2-yl]propanoate
CID 95174707
3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate
CID 86902595
3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate
CID 86902611
6-(5-phenyltetrazol-2-yl)hexan-3-one
CID 104623292
3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate
CID 86902664
3-(5-phenyltetrazol-2-yl)propyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 86902624
4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one
CID 154800378
N-(2-hydroxy-2,3-dimethylbutyl)-4-(5-phenyltetrazol-2-yl)butanamide
CID 111484159
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-4-(5-phenyltetrazol-2-yl)butanamide
CID 95295934
2-phenylethyl 4-methylpentanoate
CID 69256004
2-amino-N-[4-(5-phenyltetrazol-2-yl)butyl]acetamide
CID 177376612

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate?
The IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate (CID 86902685) is 3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate.
What is the SMILES notation for 3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate?
The canonical SMILES for 3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate is CC(C)CCC(=O)OCCCn1nnc(-c2ccccc2)n1.
What is the InChIKey of 3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate?
The InChIKey is UVJZZSRZBOFIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-13(2)9-10-15(21)22-12-6-11-20-18-16(17-19-20)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3.
What are the key properties of 3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate?
3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate has a molecular weight of 302.38 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate is sourced from PubChem (CID 86902685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).