(Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide

C12H12FN5O — CID 18565795

IUPAC(Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide
SMILESC/C=C\C(=O)NCc1nnnn1-c1ccc(F)cc1
InChIInChI=1S/C12H12FN5O/c1-2-3-12(19)14-8-11-15-16-17-18(11)10-6-4-9(13)5-7-10/h2-7H,8H2,1H3,(H,14,19)/b3-2-
InChIKeyUWAGHCDGBIOIJY-IHWYPQMZSA-N
MW261.26 g/mol
LogP0.99
Rot. Bonds4

About (Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide

(Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide (PubChem CID 18565795) has the molecular formula C12H12FN5O and a molecular weight of 261.26 g/mol. Its IUPAC name is (Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide
PubChem CID18565795
Molecular FormulaC12H12FN5O
Molecular Weight261.26 g/mol
Exact Mass261.10
IUPAC Name(Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide
SMILESC/C=C\C(=O)NCc1nnnn1-c1ccc(F)cc1
InChIInChI=1S/C12H12FN5O/c1-2-3-12(19)14-8-11-15-16-17-18(11)10-6-4-9(13)5-7-10/h2-7H,8H2,1H3,(H,14,19)/b3-2-
InChIKeyUWAGHCDGBIOIJY-IHWYPQMZSA-N
XLogP0.99
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide?
The IUPAC name of (Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide (CID 18565795) is (Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide.
What is the SMILES notation for (Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide?
The canonical SMILES for (Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide is C/C=C\C(=O)NCc1nnnn1-c1ccc(F)cc1.
What is the InChIKey of (Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide?
The InChIKey is UWAGHCDGBIOIJY-IHWYPQMZSA-N. The full InChI is InChI=1S/C12H12FN5O/c1-2-3-12(19)14-8-11-15-16-17-18(11)10-6-4-9(13)5-7-10/h2-7H,8H2,1H3,(H,14,19)/b3-2-.
What are the key properties of (Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide?
(Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide has a molecular weight of 261.26 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]but-2-enamide is sourced from PubChem (CID 18565795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).