carbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole

C14H17N3O3 — CID 176536037

IUPACcarbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole
SMILESCCCC(C)c1cccc(Oc2cn[nH]n2)c1.O=C=O
InChIInChI=1S/C13H17N3O.CO2/c1-3-5-10(2)11-6-4-7-12(8-11)17-13-9-14-16-15-13;2-1-3/h4,6-10H,3,5H2,1-2H3,(H,14,15,16);
InChIKeyLYZOMVZXVQQVMG-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.92
Rot. Bonds5

About carbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole

carbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole (PubChem CID 176536037) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is carbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole.

Molecular Properties

Compound Namecarbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole
PubChem CID176536037
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namecarbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole
SMILESCCCC(C)c1cccc(Oc2cn[nH]n2)c1.O=C=O
InChIInChI=1S/C13H17N3O.CO2/c1-3-5-10(2)11-6-4-7-12(8-11)17-13-9-14-16-15-13;2-1-3/h4,6-10H,3,5H2,1-2H3,(H,14,15,16);
InChIKeyLYZOMVZXVQQVMG-UHFFFAOYSA-N
XLogP2.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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butane;3-pentan-2-ylbenzonitrile
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methylcarbamic acid;3-pentan-2-ylphenol
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1-hept-1-yn-4-yl-3-methoxybenzene
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(1S)-1-(3-pentan-2-yloxyphenyl)ethanol
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4-chloro-2-ethyl-6-(3-propan-2-ylphenoxy)pyrimidine
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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole?
The IUPAC name of carbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole (CID 176536037) is carbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole.
What is the SMILES notation for carbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole?
The canonical SMILES for carbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole is CCCC(C)c1cccc(Oc2cn[nH]n2)c1.O=C=O.
What is the InChIKey of carbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole?
The InChIKey is LYZOMVZXVQQVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.CO2/c1-3-5-10(2)11-6-4-7-12(8-11)17-13-9-14-16-15-13;2-1-3/h4,6-10H,3,5H2,1-2H3,(H,14,15,16);.
What are the key properties of carbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole?
carbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole has a molecular weight of 275.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-(3-pentan-2-ylphenoxy)-2H-triazole is sourced from PubChem (CID 176536037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).