ethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C14H19N5O — CID 144816928

IUPACethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCC.CNC(=O)/C=C/c1cc(C)ccc1-n1cnnn1
InChIInChI=1S/C12H13N5O.C2H6/c1-9-3-5-11(17-8-14-15-16-17)10(7-9)4-6-12(18)13-2;1-2/h3-8H,1-2H3,(H,13,18);1-2H3/b6-4+;
InChIKeyLAWFQRMPUVRWGY-CVDVRWGVSA-N
MW273.34 g/mol
LogP1.76
Rot. Bonds3

About ethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide

ethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 144816928) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is ethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Nameethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID144816928
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Nameethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCC.CNC(=O)/C=C/c1cc(C)ccc1-n1cnnn1
InChIInChI=1S/C12H13N5O.C2H6/c1-9-3-5-11(17-8-14-15-16-17)10(7-9)4-6-12(18)13-2;1-2/h3-8H,1-2H3,(H,13,18);1-2H3/b6-4+;
InChIKeyLAWFQRMPUVRWGY-CVDVRWGVSA-N
XLogP1.76
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.76
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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Related Compounds

(E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 167933207
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide
CID 138492682
ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
CID 89048197
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
CID 162098208
N-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide
CID 112725296
(E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid
CID 60940580
2-dimethoxyphosphorylethyl N-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
CID 89047996
3-methyl-4-(tetrazol-1-yl)benzoic acid
CID 16775489
(E)-3-(4-methylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 17011477
(E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 89011965
5-(3-methylphenyl)-2-(tetrazol-1-yl)benzoic acid
CID 125456461
2-dimethoxyphosphorylethyl N-[2-fluoro-4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamate
CID 89048078

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of ethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 144816928) is ethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for ethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for ethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide is CC.CNC(=O)/C=C/c1cc(C)ccc1-n1cnnn1.
What is the InChIKey of ethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is LAWFQRMPUVRWGY-CVDVRWGVSA-N. The full InChI is InChI=1S/C12H13N5O.C2H6/c1-9-3-5-11(17-8-14-15-16-17)10(7-9)4-6-12(18)13-2;1-2/h3-8H,1-2H3,(H,13,18);1-2H3/b6-4+;.
What are the key properties of ethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
ethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 273.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 144816928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).