N-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide

C12H13N5O — CID 112725296

IUPACN-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1ccc(-n2cnnn2)c(C)c1
InChIInChI=1S/C12H13N5O/c1-3-4-12(18)14-10-5-6-11(9(2)7-10)17-8-13-15-16-17/h3-8H,1-2H3,(H,14,18)
InChIKeyLLQYOZYYXSIEDT-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.49
Rot. Bonds3

About N-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide

N-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide (PubChem CID 112725296) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is N-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide.

Molecular Properties

Compound NameN-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide
PubChem CID112725296
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC NameN-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1ccc(-n2cnnn2)c(C)c1
InChIInChI=1S/C12H13N5O/c1-3-4-12(18)14-10-5-6-11(9(2)7-10)17-8-13-15-16-17/h3-8H,1-2H3,(H,14,18)
InChIKeyLLQYOZYYXSIEDT-UHFFFAOYSA-N
XLogP1.49
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.49
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)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid
CID 60940580
2,2-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]propanamide
CID 36723262
2-amino-N-[3-methyl-4-(tetrazol-1-yl)phenyl]acetamide
CID 43713144
2-methyl-2-(methylamino)-N-[3-methyl-4-(tetrazol-1-yl)phenyl]propanamide
CID 62847424
N-[3-methyl-4-(tetrazol-1-yl)phenyl]formamide
CID 64992502
2,2,2-trifluoroethyl N-[3-methyl-4-(tetrazol-1-yl)phenyl]carbamate
CID 65173261
2,4,5-trimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-3-carboxamide
CID 36723061
N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide
CID 858850
3,4,5-triethoxy-N-[3-methyl-4-(tetrazol-1-yl)phenyl]benzamide
CID 46569736
N-ethyl-3-methyl-4-(tetrazol-1-yl)aniline
CID 43732922
3-(4-fluorophenyl)-N-[3-methyl-4-(tetrazol-1-yl)phenyl]propanamide
CID 134044042
3-methyl-4-(tetrazol-1-yl)benzoic acid
CID 16775489

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide?
The IUPAC name of N-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide (CID 112725296) is N-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide.
What is the SMILES notation for N-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide?
The canonical SMILES for N-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide is CC=CC(=O)Nc1ccc(-n2cnnn2)c(C)c1.
What is the InChIKey of N-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide?
The InChIKey is LLQYOZYYXSIEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-3-4-12(18)14-10-5-6-11(9(2)7-10)17-8-13-15-16-17/h3-8H,1-2H3,(H,14,18).
What are the key properties of N-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide?
N-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide has a molecular weight of 243.27 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide is sourced from PubChem (CID 112725296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).