2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride

C19H39ClN4O2 — CID 122702716

IUPAC2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1.Cl
InChIInChI=1S/C19H38N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-15-18(21-22-23)14-19(20,16-24)17-25;/h15,24-25H,2-14,16-17,20H2,1H3;1H
InChIKeyJFDIWRQFXROKGN-UHFFFAOYSA-N
MW391.00 g/mol
LogP3.24
Rot. Bonds16

About 2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride

2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride (PubChem CID 122702716) has the molecular formula C19H39ClN4O2 and a molecular weight of 391.00 g/mol. Its IUPAC name is 2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
PubChem CID122702716
Molecular FormulaC19H39ClN4O2
Molecular Weight391.00 g/mol
Exact Mass390.28
IUPAC Name2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1.Cl
InChIInChI=1S/C19H38N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-15-18(21-22-23)14-19(20,16-24)17-25;/h15,24-25H,2-14,16-17,20H2,1H3;1H
InChIKeyJFDIWRQFXROKGN-UHFFFAOYSA-N
XLogP3.24
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.00
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride (CID 122702716) is 2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride is CCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1.Cl.
What is the InChIKey of 2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
The InChIKey is JFDIWRQFXROKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-15-18(21-22-23)14-19(20,16-24)17-25;/h15,24-25H,2-14,16-17,20H2,1H3;1H.
What are the key properties of 2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride has a molecular weight of 391.00 g/mol, XLogP of 3.24, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(1-tridecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 122702716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).