4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide

C31H34N6O2 — CID 159056238

IUPAC4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide
SMILESC=C(Nc1nc(NC(=O)c2ccc(CNC(=O)CCCCCC)cc2)n(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C31H34N6O2/c1-3-4-5-12-17-28(38)32-22-24-18-20-26(21-19-24)29(39)34-31-35-30(33-23(2)25-13-8-6-9-14-25)36-37(31)27-15-10-7-11-16-27/h6-11,13-16,18-21H,2-5,12,17,22H2,1H3,(H,32,38)(H2,33,34,35,36,39)
InChIKeyJFCODXPDKQRARP-UHFFFAOYSA-N
MW522.65 g/mol
LogP6.19
Rot. Bonds13

About 4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide

4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide (PubChem CID 159056238) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide
PubChem CID159056238
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide
SMILESC=C(Nc1nc(NC(=O)c2ccc(CNC(=O)CCCCCC)cc2)n(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C31H34N6O2/c1-3-4-5-12-17-28(38)32-22-24-18-20-26(21-19-24)29(39)34-31-35-30(33-23(2)25-13-8-6-9-14-25)36-37(31)27-15-10-7-11-16-27/h6-11,13-16,18-21H,2-5,12,17,22H2,1H3,(H,32,38)(H2,33,34,35,36,39)
InChIKeyJFCODXPDKQRARP-UHFFFAOYSA-N
XLogP6.19
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.19
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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Related Compounds

4-[(heptanoylamino)methyl]-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
CID 157023084
N-(5-acetamido-1-phenyl-1,2,4-triazol-3-yl)benzamide
CID 134472153
N-benzylundecanamide
CID 5078198
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
N-benzyldocos-13-enamide;hydrochloride
CID 173286408
N-[[4-(aminomethyl)phenyl]methyl]heptanamide
CID 114751908
sodium 4-[(decanoylamino)methyl]benzoate
CID 23676819
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
(E)-N-benzylhexadec-4-enamide
CID 175178729
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
N-[[4-(chloromethyl)phenyl]methyl]heptanamide
CID 107233492

Frequently Asked Questions

What is the IUPAC name of 4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide (CID 159056238) is 4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide is C=C(Nc1nc(NC(=O)c2ccc(CNC(=O)CCCCCC)cc2)n(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide?
The InChIKey is JFCODXPDKQRARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-3-4-5-12-17-28(38)32-22-24-18-20-26(21-19-24)29(39)34-31-35-30(33-23(2)25-13-8-6-9-14-25)36-37(31)27-15-10-7-11-16-27/h6-11,13-16,18-21H,2-5,12,17,22H2,1H3,(H,32,38)(H2,33,34,35,36,39).
What are the key properties of 4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide?
4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide has a molecular weight of 522.65 g/mol, XLogP of 6.19, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(heptanoylamino)methyl]-N-[2-phenyl-5-(1-phenylethenylamino)-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 159056238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).