acetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid

C17H25N5O2 — CID 144957779

IUPACacetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid
SMILESC#C.C#C.CCC.Cc1ccncc1.O=C(O)CCc1nn[nH]n1
InChIInChI=1S/C6H7N.C4H6N4O2.C3H8.2C2H2/c1-6-2-4-7-5-3-6;9-4(10)2-1-3-5-7-8-6-3;1-3-2;2*1-2/h2-5H,1H3;1-2H2,(H,9,10)(H,5,6,7,8);3H2,1-2H3;2*1-2H
InChIKeyOTYOUEGMXZYCAB-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.52
Rot. Bonds3

About acetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid

acetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid (PubChem CID 144957779) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is acetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid.

Molecular Properties

Compound Nameacetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid
PubChem CID144957779
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Nameacetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid
SMILESC#C.C#C.CCC.Cc1ccncc1.O=C(O)CCc1nn[nH]n1
InChIInChI=1S/C6H7N.C4H6N4O2.C3H8.2C2H2/c1-6-2-4-7-5-3-6;9-4(10)2-1-3-5-7-8-6-3;1-3-2;2*1-2/h2-5H,1H3;1-2H2,(H,9,10)(H,5,6,7,8);3H2,1-2H3;2*1-2H
InChIKeyOTYOUEGMXZYCAB-UHFFFAOYSA-N
XLogP2.52
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid?
The IUPAC name of acetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid (CID 144957779) is acetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid.
What is the SMILES notation for acetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid?
The canonical SMILES for acetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid is C#C.C#C.CCC.Cc1ccncc1.O=C(O)CCc1nn[nH]n1.
What is the InChIKey of acetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid?
The InChIKey is OTYOUEGMXZYCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C4H6N4O2.C3H8.2C2H2/c1-6-2-4-7-5-3-6;9-4(10)2-1-3-5-7-8-6-3;1-3-2;2*1-2/h2-5H,1H3;1-2H2,(H,9,10)(H,5,6,7,8);3H2,1-2H3;2*1-2H.
What are the key properties of acetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid?
acetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid has a molecular weight of 331.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-methylpyridine;propane;3-(2H-tetrazol-5-yl)propanoic acid is sourced from PubChem (CID 144957779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).