3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate

C10H19N3O4S — CID 123816295

IUPAC3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate
SMILESCCC(CCOS(=O)(=O)O)n1cc(C(C)C)nn1
InChIInChI=1S/C10H19N3O4S/c1-4-9(5-6-17-18(14,15)16)13-7-10(8(2)3)11-12-13/h7-9H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyIFPSTGHUJNWDCJ-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.56
Rot. Bonds7

About 3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate

3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate (PubChem CID 123816295) has the molecular formula C10H19N3O4S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate.

Molecular Properties

Compound Name3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate
PubChem CID123816295
Molecular FormulaC10H19N3O4S
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC Name3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate
SMILESCCC(CCOS(=O)(=O)O)n1cc(C(C)C)nn1
InChIInChI=1S/C10H19N3O4S/c1-4-9(5-6-17-18(14,15)16)13-7-10(8(2)3)11-12-13/h7-9H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyIFPSTGHUJNWDCJ-UHFFFAOYSA-N
XLogP1.56
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-pentan-2-yltriazol-4-yl)propan-1-ol
CID 107886610
4-methyl-1-pentan-3-yltriazole
CID 91565163
2-[3-(3,5-dihydroxyoxan-2-yl)oxy-2-(4-propan-2-yltriazol-1-yl)propoxy]oxane-3,5-diol
CID 170966179
2-(1-pentan-3-yltriazol-4-yl)acetic acid
CID 107461337
1-propan-2-yltriazole-4-sulfonic acid;hydrochloride
CID 174875536
(1S)-1-(1-butan-2-yltriazol-4-yl)ethanamine
CID 130567529
2-[4-(1-aminobutyl)triazol-1-yl]-N,N-diethylpropanamide
CID 106228668
(1S)-1-(1-propan-2-yltriazol-4-yl)ethanol
CID 124596958
3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550
3-[2,4-di(propan-2-yl)pyrrol-1-yl]propyl hydrogen sulfate
CID 58718159
6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one
CID 126547396
2-(4-nitrotriazol-1-yl)butan-1-ol
CID 139705702

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate?
The IUPAC name of 3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate (CID 123816295) is 3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate.
What is the SMILES notation for 3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate?
The canonical SMILES for 3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate is CCC(CCOS(=O)(=O)O)n1cc(C(C)C)nn1.
What is the InChIKey of 3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate?
The InChIKey is IFPSTGHUJNWDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4S/c1-4-9(5-6-17-18(14,15)16)13-7-10(8(2)3)11-12-13/h7-9H,4-6H2,1-3H3,(H,14,15,16).
What are the key properties of 3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate?
3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate has a molecular weight of 277.35 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yltriazol-1-yl)pentyl hydrogen sulfate is sourced from PubChem (CID 123816295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).