methane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine

C32H35N9O — CID 160519606

IUPACmethane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine
SMILESC.Nc1n[nH]c(-c2cccnc2)n1.O=CCc1ccccc1.c1ccc(CCCc2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C16H16N4.C8H8O.C7H7N5.CH4/c1-2-6-13(7-3-1)8-4-10-15-18-16(20-19-15)14-9-5-11-17-12-14;9-7-6-8-4-2-1-3-5-8;8-7-10-6(11-12-7)5-2-1-3-9-4-5;/h1-3,5-7,9,11-12H,4,8,10H2,(H,18,19,20);1-5,7H,6H2;1-4H,(H3,8,10,11,12);1H4
InChIKeyQUCHCCRNLKUPPQ-UHFFFAOYSA-N
MW561.69 g/mol
LogP5.55
Rot. Bonds8

About methane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine

methane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine (PubChem CID 160519606) has the molecular formula C32H35N9O and a molecular weight of 561.69 g/mol. Its IUPAC name is methane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Namemethane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine
PubChem CID160519606
Molecular FormulaC32H35N9O
Molecular Weight561.69 g/mol
Exact Mass561.30
IUPAC Namemethane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine
SMILESC.Nc1n[nH]c(-c2cccnc2)n1.O=CCc1ccccc1.c1ccc(CCCc2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C16H16N4.C8H8O.C7H7N5.CH4/c1-2-6-13(7-3-1)8-4-10-15-18-16(20-19-15)14-9-5-11-17-12-14;9-7-6-8-4-2-1-3-5-8;8-7-10-6(11-12-7)5-2-1-3-9-4-5;/h1-3,5-7,9,11-12H,4,8,10H2,(H,18,19,20);1-5,7H,6H2;1-4H,(H3,8,10,11,12);1H4
InChIKeyQUCHCCRNLKUPPQ-UHFFFAOYSA-N
XLogP5.55
TPSA152.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine?
The IUPAC name of methane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine (CID 160519606) is methane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for methane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for methane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine is C.Nc1n[nH]c(-c2cccnc2)n1.O=CCc1ccccc1.c1ccc(CCCc2nc(-c3cccnc3)n[nH]2)cc1.
What is the InChIKey of methane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine?
The InChIKey is QUCHCCRNLKUPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4.C8H8O.C7H7N5.CH4/c1-2-6-13(7-3-1)8-4-10-15-18-16(20-19-15)14-9-5-11-17-12-14;9-7-6-8-4-2-1-3-5-8;8-7-10-6(11-12-7)5-2-1-3-9-4-5;/h1-3,5-7,9,11-12H,4,8,10H2,(H,18,19,20);1-5,7H,6H2;1-4H,(H3,8,10,11,12);1H4.
What are the key properties of methane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine?
methane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine has a molecular weight of 561.69 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-phenylacetaldehyde;3-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]pyridine;5-pyridin-3-yl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 160519606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).