3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide

C23H23N5O2 — CID 167902241

IUPAC3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide
SMILESC=CC(=O)NCC1(c2ccccc2)CC(NC(=O)c2cnnn2-c2ccccc2)C1
InChIInChI=1S/C23H23N5O2/c1-2-21(29)24-16-23(17-9-5-3-6-10-17)13-18(14-23)26-22(30)20-15-25-27-28(20)19-11-7-4-8-12-19/h2-12,15,18H,1,13-14,16H2,(H,24,29)(H,26,30)
InChIKeyZZNPETOOFNPIEL-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.40
Rot. Bonds7

About 3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide

3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide (PubChem CID 167902241) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide
PubChem CID167902241
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide
SMILESC=CC(=O)NCC1(c2ccccc2)CC(NC(=O)c2cnnn2-c2ccccc2)C1
InChIInChI=1S/C23H23N5O2/c1-2-21(29)24-16-23(17-9-5-3-6-10-17)13-18(14-23)26-22(30)20-15-25-27-28(20)19-11-7-4-8-12-19/h2-12,15,18H,1,13-14,16H2,(H,24,29)(H,26,30)
InChIKeyZZNPETOOFNPIEL-UHFFFAOYSA-N
XLogP2.40
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-5-oxo-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]pyrrolidine-3-carboxamide
CID 154875610
N-[(1R,3R)-3-aminocyclopentyl]-3-phenyltriazole-4-carboxamide;hydrochloride
CID 154887189
N-[[1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide
CID 154875609
3-phenyl-N-[(1-phenylcyclopropyl)methyl]imidazole-4-carboxamide
CID 42145677
N-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-phenyltriazole-4-carboxamide
CID 155952693
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
(E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one
CID 103454199
2,4-dimethyl-N-[3-phenyl-3-[[(1,2,5-trimethylpyrrole-3-carbonyl)amino]methyl]cyclobutyl]pyrimidine-5-carboxamide
CID 167909038
(1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone
CID 114692058
1-cyclohexyl-3-[(3-phenyltriazol-4-yl)methyl]urea
CID 110874889
N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 154875703
(1-aminocyclopentyl)-(3-phenyltriazol-4-yl)methanone
CID 114691891

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide?
The IUPAC name of 3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide (CID 167902241) is 3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide.
What is the SMILES notation for 3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide?
The canonical SMILES for 3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide is C=CC(=O)NCC1(c2ccccc2)CC(NC(=O)c2cnnn2-c2ccccc2)C1.
What is the InChIKey of 3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide?
The InChIKey is ZZNPETOOFNPIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-2-21(29)24-16-23(17-9-5-3-6-10-17)13-18(14-23)26-22(30)20-15-25-27-28(20)19-11-7-4-8-12-19/h2-12,15,18H,1,13-14,16H2,(H,24,29)(H,26,30).
What are the key properties of 3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide?
3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide is sourced from PubChem (CID 167902241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).