tris(1-hydroxy-5-propyltriazol-4-yl)methanamine

C16H26N10O3 — CID 66603342

IUPACtris(1-hydroxy-5-propyltriazol-4-yl)methanamine
SMILESCCCc1c(C(N)(c2nnn(O)c2CCC)c2nnn(O)c2CCC)nnn1O
InChIInChI=1S/C16H26N10O3/c1-4-7-10-13(18-21-24(10)27)16(17,14-11(8-5-2)25(28)22-19-14)15-12(9-6-3)26(29)23-20-15/h27-29H,4-9,17H2,1-3H3
InChIKeyQFRTZKQSKMLVFN-UHFFFAOYSA-N
MW406.45 g/mol
LogP0.28
Rot. Bonds9

About tris(1-hydroxy-5-propyltriazol-4-yl)methanamine

tris(1-hydroxy-5-propyltriazol-4-yl)methanamine (PubChem CID 66603342) has the molecular formula C16H26N10O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is tris(1-hydroxy-5-propyltriazol-4-yl)methanamine.

Molecular Properties

Compound Nametris(1-hydroxy-5-propyltriazol-4-yl)methanamine
PubChem CID66603342
Molecular FormulaC16H26N10O3
Molecular Weight406.45 g/mol
Exact Mass406.22
IUPAC Nametris(1-hydroxy-5-propyltriazol-4-yl)methanamine
SMILESCCCc1c(C(N)(c2nnn(O)c2CCC)c2nnn(O)c2CCC)nnn1O
InChIInChI=1S/C16H26N10O3/c1-4-7-10-13(18-21-24(10)27)16(17,14-11(8-5-2)25(28)22-19-14)15-12(9-6-3)26(29)23-20-15/h27-29H,4-9,17H2,1-3H3
InChIKeyQFRTZKQSKMLVFN-UHFFFAOYSA-N
XLogP0.28
TPSA178.84 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(1-hydroxy-5-propyltriazol-4-yl)methanamine?
The IUPAC name of tris(1-hydroxy-5-propyltriazol-4-yl)methanamine (CID 66603342) is tris(1-hydroxy-5-propyltriazol-4-yl)methanamine.
What is the SMILES notation for tris(1-hydroxy-5-propyltriazol-4-yl)methanamine?
The canonical SMILES for tris(1-hydroxy-5-propyltriazol-4-yl)methanamine is CCCc1c(C(N)(c2nnn(O)c2CCC)c2nnn(O)c2CCC)nnn1O.
What is the InChIKey of tris(1-hydroxy-5-propyltriazol-4-yl)methanamine?
The InChIKey is QFRTZKQSKMLVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N10O3/c1-4-7-10-13(18-21-24(10)27)16(17,14-11(8-5-2)25(28)22-19-14)15-12(9-6-3)26(29)23-20-15/h27-29H,4-9,17H2,1-3H3.
What are the key properties of tris(1-hydroxy-5-propyltriazol-4-yl)methanamine?
tris(1-hydroxy-5-propyltriazol-4-yl)methanamine has a molecular weight of 406.45 g/mol, XLogP of 0.28, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-hydroxy-5-propyltriazol-4-yl)methanamine is sourced from PubChem (CID 66603342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).