3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide

C17H23N5O2 — CID 146153257

IUPAC3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide
SMILESCc1cc(-c2cn(CCCNC(=O)C3OCC3(C)C)nn2)ccn1
InChIInChI=1S/C17H23N5O2/c1-12-9-13(5-7-18-12)14-10-22(21-20-14)8-4-6-19-16(23)15-17(2,3)11-24-15/h5,7,9-10,15H,4,6,8,11H2,1-3H3,(H,19,23)
InChIKeyCGZIWDRIDRMMKY-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.58
Rot. Bonds6

About 3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide

3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide (PubChem CID 146153257) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide
PubChem CID146153257
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide
SMILESCc1cc(-c2cn(CCCNC(=O)C3OCC3(C)C)nn2)ccn1
InChIInChI=1S/C17H23N5O2/c1-12-9-13(5-7-18-12)14-10-22(21-20-14)8-4-6-19-16(23)15-17(2,3)11-24-15/h5,7,9-10,15H,4,6,8,11H2,1-3H3,(H,19,23)
InChIKeyCGZIWDRIDRMMKY-UHFFFAOYSA-N
XLogP1.58
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
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 3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide?
The IUPAC name of 3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide (CID 146153257) is 3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide.
What is the SMILES notation for 3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide?
The canonical SMILES for 3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide is Cc1cc(-c2cn(CCCNC(=O)C3OCC3(C)C)nn2)ccn1.
What is the InChIKey of 3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide?
The InChIKey is CGZIWDRIDRMMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-12-9-13(5-7-18-12)14-10-22(21-20-14)8-4-6-19-16(23)15-17(2,3)11-24-15/h5,7,9-10,15H,4,6,8,11H2,1-3H3,(H,19,23).
What are the key properties of 3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide?
3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[3-[4-(2-methyl-4-pyridinyl)triazol-1-yl]propyl]oxetane-2-carboxamide is sourced from PubChem (CID 146153257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).