ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid

C38H65N14O6+ — CID 162154201

IUPACethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid
SMILESCC.CC.CC(C)c1cccnc1.CC(C)c1cn(CC(=O)O)nn1.CC(C)c1n[nH][n+](CC(=O)O)n1.CC(C)c1ncccn1.CC(C)c1nnn(CC(=O)O)n1
InChIInChI=1S/C8H11N.C7H11N3O2.C7H10N2.2C6H10N4O2.2C2H6/c1-7(2)8-4-3-5-9-6-8;1-5(2)6-3-10(9-8-6)4-7(11)12;1-6(2)7-8-4-3-5-9-7;2*1-4(2)6-7-9-10(8-6)3-5(11)12;2*1-2/h3-7H,1-2H3;3,5H,4H2,1-2H3,(H,11,12);3-6H,1-2H3;2*4H,3H2,1-2H3,(H,11,12);2*1-2H3/p+1
InChIKeyNFFWVEDGHUOEMF-UHFFFAOYSA-O
MW814.03 g/mol
LogP5.52
Rot. Bonds11

About ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid

ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid (PubChem CID 162154201) has the molecular formula C38H65N14O6+ and a molecular weight of 814.03 g/mol. Its IUPAC name is ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid.

Molecular Properties

Compound Nameethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid
PubChem CID162154201
Molecular FormulaC38H65N14O6+
Molecular Weight814.03 g/mol
Exact Mass813.52
IUPAC Nameethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid
SMILESCC.CC.CC(C)c1cccnc1.CC(C)c1cn(CC(=O)O)nn1.CC(C)c1n[nH][n+](CC(=O)O)n1.CC(C)c1ncccn1.CC(C)c1nnn(CC(=O)O)n1
InChIInChI=1S/C8H11N.C7H11N3O2.C7H10N2.2C6H10N4O2.2C2H6/c1-7(2)8-4-3-5-9-6-8;1-5(2)6-3-10(9-8-6)4-7(11)12;1-6(2)7-8-4-3-5-9-7;2*1-4(2)6-7-9-10(8-6)3-5(11)12;2*1-2/h3-7H,1-2H3;3,5H,4H2,1-2H3,(H,11,12);3-6H,1-2H3;2*4H,3H2,1-2H3,(H,11,12);2*1-2H3/p+1
InChIKeyNFFWVEDGHUOEMF-UHFFFAOYSA-O
XLogP5.52
TPSA270.33 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.03
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid 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

2-[4-[3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 53261751
2-[4-[3-[(1R)-1-pyrazolo[1,5-a]pyridin-5-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 68289397
2-[4-[3-[(1S)-1-pyrazolo[1,5-a]pyridin-5-ylethyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 68353991
Methyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate
CID 11188620
7-[[2-(3-Fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylic acid
CID 57433320
7-[[2-(3-Fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylic acid
CID 69372966
7-[[2-(3-Fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid
CID 71130633
2-[2-[4-(2-Methylpyrazol-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethyl]imidazo[1,2-a]pyridine;2,2,2-trifluoroacetic acid
CID 71149935
7-[2-(1-Cyclopropylethyl)pyrazolo[3,4-b]pyridin-5-yl]imidazo[2,1-f][1,2,4]triazin-4-amine;2,2,2-trifluoroacetic acid
CID 146544776
7-(2-Propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;2,2,2-trifluoroacetic acid
CID 146544796
7-(2-Propan-2-ylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;2,2,2-trifluoroacetic acid
CID 146544914
6-(1-Methylpyrazol-4-yl)-3-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
CID 155823482

Frequently Asked Questions

What is the IUPAC name of ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid?
The IUPAC name of ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid (CID 162154201) is ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid.
What is the SMILES notation for ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid?
The canonical SMILES for ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid is CC.CC.CC(C)c1cccnc1.CC(C)c1cn(CC(=O)O)nn1.CC(C)c1n[nH][n+](CC(=O)O)n1.CC(C)c1ncccn1.CC(C)c1nnn(CC(=O)O)n1.
What is the InChIKey of ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid?
The InChIKey is NFFWVEDGHUOEMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N.C7H11N3O2.C7H10N2.2C6H10N4O2.2C2H6/c1-7(2)8-4-3-5-9-6-8;1-5(2)6-3-10(9-8-6)4-7(11)12;1-6(2)7-8-4-3-5-9-7;2*1-4(2)6-7-9-10(8-6)3-5(11)12;2*1-2/h3-7H,1-2H3;3,5H,4H2,1-2H3,(H,11,12);3-6H,1-2H3;2*4H,3H2,1-2H3,(H,11,12);2*1-2H3/p+1.
What are the key properties of ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid?
ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid has a molecular weight of 814.03 g/mol, XLogP of 5.52, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yl-2H-tetrazol-3-ium-3-yl)acetic acid;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid is sourced from PubChem (CID 162154201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).