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

C39H65N13O6 — CID 162103083

IUPACethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid;2-(4-propan-2-yltriazol-2-yl)acetic acid
SMILESCC.CC.CC(C)c1cccnc1.CC(C)c1cn(CC(=O)O)nn1.CC(C)c1cnn(CC(=O)O)n1.CC(C)c1ncccn1.CC(C)c1nnn(CC(=O)O)n1
InChIInChI=1S/C8H11N.2C7H11N3O2.C7H10N2.C6H10N4O2.2C2H6/c1-7(2)8-4-3-5-9-6-8;1-5(2)6-3-10(9-8-6)4-7(11)12;1-5(2)6-3-8-10(9-6)4-7(11)12;1-6(2)7-8-4-3-5-9-7;1-4(2)6-7-9-10(8-6)3-5(11)12;2*1-2/h3-7H,1-2H3;2*3,5H,4H2,1-2H3,(H,11,12);3-6H,1-2H3;4H,3H2,1-2H3,(H,11,12);2*1-2H3
InChIKeyZFDLKFWWRPZTNQ-UHFFFAOYSA-N
MW812.03 g/mol
LogP6.71
Rot. Bonds11

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

ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid;2-(4-propan-2-yltriazol-2-yl)acetic acid (PubChem CID 162103083) has the molecular formula C39H65N13O6 and a molecular weight of 812.03 g/mol. Its IUPAC name is ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid;2-(4-propan-2-yltriazol-2-yl)acetic acid.

Molecular Properties

Compound Nameethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid;2-(4-propan-2-yltriazol-2-yl)acetic acid
PubChem CID162103083
Molecular FormulaC39H65N13O6
Molecular Weight812.03 g/mol
Exact Mass811.52
IUPAC Nameethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid;2-(4-propan-2-yltriazol-2-yl)acetic acid
SMILESCC.CC.CC(C)c1cccnc1.CC(C)c1cn(CC(=O)O)nn1.CC(C)c1cnn(CC(=O)O)n1.CC(C)c1ncccn1.CC(C)c1nnn(CC(=O)O)n1
InChIInChI=1S/C8H11N.2C7H11N3O2.C7H10N2.C6H10N4O2.2C2H6/c1-7(2)8-4-3-5-9-6-8;1-5(2)6-3-10(9-8-6)4-7(11)12;1-5(2)6-3-8-10(9-6)4-7(11)12;1-6(2)7-8-4-3-5-9-7;1-4(2)6-7-9-10(8-6)3-5(11)12;2*1-2/h3-7H,1-2H3;2*3,5H,4H2,1-2H3,(H,11,12);3-6H,1-2H3;4H,3H2,1-2H3,(H,11,12);2*1-2H3
InChIKeyZFDLKFWWRPZTNQ-UHFFFAOYSA-N
XLogP6.71
TPSA255.59 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.03
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid;2-(4-propan-2-yltriazol-2-yl)acetic acid with MolForge

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Related Compounds

N-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-2-[4-(6-imidazol-1-yl-3-pyridinyl)triazol-1-yl]acetamide
CID 90645511
2-(4-(1-(Pyrazolo[1,5-a]pyridin-5-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)-1H-pyrazol-1-yl)ethanol
CID 53262518
2-[4-[3-(Imidazo[1,2-a]pyridin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 54759543
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
2-(1,5-Dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 44528317
2-[4-[4-(4-Fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]acetic acid
CID 76325320
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
Ethyl 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate
CID 11258349
5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazole-2-carboxylic acid
CID 90675887
2-(1,5-Dimethylpyrazol-3-yl)-1-methyl-7-[3-[[2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]imidazo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 45481129
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

Frequently Asked Questions

What is the IUPAC name of ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid;2-(4-propan-2-yltriazol-2-yl)acetic acid?
The IUPAC name of ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid;2-(4-propan-2-yltriazol-2-yl)acetic acid (CID 162103083) is ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid;2-(4-propan-2-yltriazol-2-yl)acetic acid.
What is the SMILES notation for ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid;2-(4-propan-2-yltriazol-2-yl)acetic acid?
The canonical SMILES for ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid;2-(4-propan-2-yltriazol-2-yl)acetic acid is CC.CC.CC(C)c1cccnc1.CC(C)c1cn(CC(=O)O)nn1.CC(C)c1cnn(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-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid;2-(4-propan-2-yltriazol-2-yl)acetic acid?
The InChIKey is ZFDLKFWWRPZTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.2C7H11N3O2.C7H10N2.C6H10N4O2.2C2H6/c1-7(2)8-4-3-5-9-6-8;1-5(2)6-3-10(9-8-6)4-7(11)12;1-5(2)6-3-8-10(9-6)4-7(11)12;1-6(2)7-8-4-3-5-9-7;1-4(2)6-7-9-10(8-6)3-5(11)12;2*1-2/h3-7H,1-2H3;2*3,5H,4H2,1-2H3,(H,11,12);3-6H,1-2H3;4H,3H2,1-2H3,(H,11,12);2*1-2H3.
What are the key properties of ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid;2-(4-propan-2-yltriazol-2-yl)acetic acid?
ethane;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-(5-propan-2-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid;2-(4-propan-2-yltriazol-2-yl)acetic acid has a molecular weight of 812.03 g/mol, XLogP of 6.71, 11 rotatable bonds, 3 hydrogen bond donors, and 16 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-yltetrazol-2-yl)acetic acid;2-(4-propan-2-yltriazol-1-yl)acetic acid;2-(4-propan-2-yltriazol-2-yl)acetic acid is sourced from PubChem (CID 162103083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).