(Z)-N-[(1-phenyltetrazol-5-yl)methyl]but-2-enamide

C12H13N5O — CID 18565655

IUPAC(Z)-N-[(1-phenyltetrazol-5-yl)methyl]but-2-enamide
SMILESC/C=C\C(=O)NCc1nnnn1-c1ccccc1
InChIInChI=1S/C12H13N5O/c1-2-6-12(18)13-9-11-14-15-16-17(11)10-7-4-3-5-8-10/h2-8H,9H2,1H3,(H,13,18)/b6-2-
InChIKeyMMSNBWAPRLTVAT-KXFIGUGUSA-N
MW243.27 g/mol
LogP0.85
Rot. Bonds4

About (Z)-N-[(1-phenyltetrazol-5-yl)methyl]but-2-enamide

(Z)-N-[(1-phenyltetrazol-5-yl)methyl]but-2-enamide (PubChem CID 18565655) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is (Z)-N-[(1-phenyltetrazol-5-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(1-phenyltetrazol-5-yl)methyl]but-2-enamide
PubChem CID18565655
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name(Z)-N-[(1-phenyltetrazol-5-yl)methyl]but-2-enamide
SMILESC/C=C\C(=O)NCc1nnnn1-c1ccccc1
InChIInChI=1S/C12H13N5O/c1-2-6-12(18)13-9-11-14-15-16-17(11)10-7-4-3-5-8-10/h2-8H,9H2,1H3,(H,13,18)/b6-2-
InChIKeyMMSNBWAPRLTVAT-KXFIGUGUSA-N
XLogP0.85
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.85
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-phenyltetrazol-5-yl)methyl]but-2-enamide?
The IUPAC name of (Z)-N-[(1-phenyltetrazol-5-yl)methyl]but-2-enamide (CID 18565655) is (Z)-N-[(1-phenyltetrazol-5-yl)methyl]but-2-enamide.
What is the SMILES notation for (Z)-N-[(1-phenyltetrazol-5-yl)methyl]but-2-enamide?
The canonical SMILES for (Z)-N-[(1-phenyltetrazol-5-yl)methyl]but-2-enamide is C/C=C\C(=O)NCc1nnnn1-c1ccccc1.
What is the InChIKey of (Z)-N-[(1-phenyltetrazol-5-yl)methyl]but-2-enamide?
The InChIKey is MMSNBWAPRLTVAT-KXFIGUGUSA-N. The full InChI is InChI=1S/C12H13N5O/c1-2-6-12(18)13-9-11-14-15-16-17(11)10-7-4-3-5-8-10/h2-8H,9H2,1H3,(H,13,18)/b6-2-.
What are the key properties of (Z)-N-[(1-phenyltetrazol-5-yl)methyl]but-2-enamide?
(Z)-N-[(1-phenyltetrazol-5-yl)methyl]but-2-enamide has a molecular weight of 243.27 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1-phenyltetrazol-5-yl)methyl]but-2-enamide is sourced from PubChem (CID 18565655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).