N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

C16H16BrN7O — CID 166429464

IUPACN-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)NCc2nnnn2-c2ccc(Br)cc2)N=N1
InChIInChI=1S/C16H16BrN7O/c1-2-3-9-16(20-21-16)10-8-15(25)18-11-14-19-22-23-24(14)13-6-4-12(17)5-7-13/h1,4-7H,3,8-11H2,(H,18,25)
InChIKeyIZBWUYDNBYVOLI-UHFFFAOYSA-N
MW402.26 g/mol
LogP2.40
Rot. Bonds8

About N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide

N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide (PubChem CID 166429464) has the molecular formula C16H16BrN7O and a molecular weight of 402.26 g/mol. Its IUPAC name is N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide.

Molecular Properties

Compound NameN-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
PubChem CID166429464
Molecular FormulaC16H16BrN7O
Molecular Weight402.26 g/mol
Exact Mass401.06
IUPAC NameN-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)NCc2nnnn2-c2ccc(Br)cc2)N=N1
InChIInChI=1S/C16H16BrN7O/c1-2-3-9-16(20-21-16)10-8-15(25)18-11-14-19-22-23-24(14)13-6-4-12(17)5-7-13/h1,4-7H,3,8-11H2,(H,18,25)
InChIKeyIZBWUYDNBYVOLI-UHFFFAOYSA-N
XLogP2.40
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 166409249
3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid
CID 154772233
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide
CID 166423134
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide
CID 166423313
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 167807779
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide
CID 167900824
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
CID 154773438
2-methoxy-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]acetamide
CID 18565616

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The IUPAC name of N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide (CID 166429464) is N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide.
What is the SMILES notation for N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The canonical SMILES for N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide is C#CCCC1(CCC(=O)NCc2nnnn2-c2ccc(Br)cc2)N=N1.
What is the InChIKey of N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The InChIKey is IZBWUYDNBYVOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN7O/c1-2-3-9-16(20-21-16)10-8-15(25)18-11-14-19-22-23-24(14)13-6-4-12(17)5-7-13/h1,4-7H,3,8-11H2,(H,18,25).
What are the key properties of N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide has a molecular weight of 402.26 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide is sourced from PubChem (CID 166429464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).