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

C20H41ClN4O2 — CID 122701091

IUPAC2-amino-2-[(1-tetradecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1.Cl
InChIInChI=1S/C20H40N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-16-19(22-23-24)15-20(21,17-25)18-26;/h16,25-26H,2-15,17-18,21H2,1H3;1H
InChIKeyZRGQHNYWMMJJFH-UHFFFAOYSA-N
MW405.03 g/mol
LogP3.63
Rot. Bonds17

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

2-amino-2-[(1-tetradecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride (PubChem CID 122701091) has the molecular formula C20H41ClN4O2 and a molecular weight of 405.03 g/mol. Its IUPAC name is 2-amino-2-[(1-tetradecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[(1-tetradecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
PubChem CID122701091
Molecular FormulaC20H41ClN4O2
Molecular Weight405.03 g/mol
Exact Mass404.29
IUPAC Name2-amino-2-[(1-tetradecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1.Cl
InChIInChI=1S/C20H40N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-16-19(22-23-24)15-20(21,17-25)18-26;/h16,25-26H,2-15,17-18,21H2,1H3;1H
InChIKeyZRGQHNYWMMJJFH-UHFFFAOYSA-N
XLogP3.63
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.03
LogP ≤ 53.63
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-tetradecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[(1-tetradecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride (CID 122701091) is 2-amino-2-[(1-tetradecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[(1-tetradecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[(1-tetradecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride is CCCCCCCCCCCCCCn1cc(CC(N)(CO)CO)nn1.Cl.
What is the InChIKey of 2-amino-2-[(1-tetradecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
The InChIKey is ZRGQHNYWMMJJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-16-19(22-23-24)15-20(21,17-25)18-26;/h16,25-26H,2-15,17-18,21H2,1H3;1H.
What are the key properties of 2-amino-2-[(1-tetradecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride?
2-amino-2-[(1-tetradecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride has a molecular weight of 405.03 g/mol, XLogP of 3.63, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(1-tetradecyltriazol-4-yl)methyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 122701091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).