ethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid

C10H19N3O2 — CID 143380463

IUPACethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid
SMILESCC.CCCC(C)c1n[nH]nc1C(=O)O
InChIInChI=1S/C8H13N3O2.C2H6/c1-3-4-5(2)6-7(8(12)13)10-11-9-6;1-2/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11);1-2H3
InChIKeyABLJBSYDKXWVMZ-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.43
Rot. Bonds4

About ethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid

ethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid (PubChem CID 143380463) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Nameethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid
PubChem CID143380463
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Nameethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid
SMILESCC.CCCC(C)c1n[nH]nc1C(=O)O
InChIInChI=1S/C8H13N3O2.C2H6/c1-3-4-5(2)6-7(8(12)13)10-11-9-6;1-2/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11);1-2H3
InChIKeyABLJBSYDKXWVMZ-UHFFFAOYSA-N
XLogP2.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid?
The IUPAC name of ethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid (CID 143380463) is ethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for ethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid?
The canonical SMILES for ethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid is CC.CCCC(C)c1n[nH]nc1C(=O)O.
What is the InChIKey of ethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid?
The InChIKey is ABLJBSYDKXWVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2.C2H6/c1-3-4-5(2)6-7(8(12)13)10-11-9-6;1-2/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11);1-2H3.
What are the key properties of ethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid?
ethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid has a molecular weight of 213.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-pentan-2-yl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 143380463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).