N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide

C12H13N5O — CID 112723851

IUPACN-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C12H13N5O/c1-3-5-11(18)13-10-7-4-6-9(8-10)12-14-15-16-17(12)2/h3-8H,1-2H3,(H,13,18)
InChIKeyGAQSKAWSYBVLPH-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.39
Rot. Bonds3

About N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide

N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide (PubChem CID 112723851) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide.

Molecular Properties

Compound NameN-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide
PubChem CID112723851
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC NameN-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C12H13N5O/c1-3-5-11(18)13-10-7-4-6-9(8-10)12-14-15-16-17(12)2/h3-8H,1-2H3,(H,13,18)
InChIKeyGAQSKAWSYBVLPH-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
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

(2R)-2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
CID 54991442
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[3-(1-methyltetrazol-5-yl)phenyl]prop-2-enamide
CID 41359971
3-chloro-N-[3-(1-methyltetrazol-5-yl)phenyl]benzamide
CID 30414116
1-hydroxy-N-[3-(1-methyltetrazol-5-yl)phenyl]cyclopentane-1-carboxamide
CID 110907120
N-[4-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanamide
CID 48783055
2-bromo-N-[3-(1-methyltetrazol-5-yl)phenyl]benzamide
CID 17422742
3-amino-3-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide
CID 64684421
2-[(2-methylpropan-2-yl)oxy]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
CID 115949897
(2S)-2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]hexanamide
CID 103831156
5,6-dichloro-N-[3-(1-methyltetrazol-5-yl)phenyl]pyridine-3-carboxamide
CID 51304309
3-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62808067
2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]hexanamide
CID 60853677

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide?
The IUPAC name of N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide (CID 112723851) is N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide.
What is the SMILES notation for N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide?
The canonical SMILES for N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide is CC=CC(=O)Nc1cccc(-c2nnnn2C)c1.
What is the InChIKey of N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide?
The InChIKey is GAQSKAWSYBVLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-3-5-11(18)13-10-7-4-6-9(8-10)12-14-15-16-17(12)2/h3-8H,1-2H3,(H,13,18).
What are the key properties of N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide?
N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide has a molecular weight of 243.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide is sourced from PubChem (CID 112723851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).