(E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide

C13H15N5O — CID 897512

IUPAC(E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C13H15N5O/c1-9(2)11-6-3-10(4-7-11)5-8-12(19)14-13-15-17-18-16-13/h3-9H,1-2H3,(H2,14,15,16,17,18,19)/b8-5+
InChIKeyOUQJUQDRHRVMFL-VMPITWQZSA-N
MW257.30 g/mol
LogP1.98
Rot. Bonds4

About (E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide

(E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide (PubChem CID 897512) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is (E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide
PubChem CID897512
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name(E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C13H15N5O/c1-9(2)11-6-3-10(4-7-11)5-8-12(19)14-13-15-17-18-16-13/h3-9H,1-2H3,(H2,14,15,16,17,18,19)/b8-5+
InChIKeyOUQJUQDRHRVMFL-VMPITWQZSA-N
XLogP1.98
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide (CID 897512) is (E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of (E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide?
The InChIKey is OUQJUQDRHRVMFL-VMPITWQZSA-N. The full InChI is InChI=1S/C13H15N5O/c1-9(2)11-6-3-10(4-7-11)5-8-12(19)14-13-15-17-18-16-13/h3-9H,1-2H3,(H2,14,15,16,17,18,19)/b8-5+.
What are the key properties of (E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide?
(E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide has a molecular weight of 257.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-propan-2-ylphenyl)-N-(2H-tetrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 897512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).