3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide

C17H19N7O — CID 166418818

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)N(C)Cc2cccc(-c3nn[nH]n3)c2)N=N1
InChIInChI=1S/C17H19N7O/c1-3-4-9-17(20-21-17)10-8-15(25)24(2)12-13-6-5-7-14(11-13)16-18-22-23-19-16/h1,5-7,11H,4,8-10,12H2,2H3,(H,18,19,22,23)
InChIKeyHFMJRYRQDFMRCM-UHFFFAOYSA-N
MW337.39 g/mol
LogP2.18
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide (PubChem CID 166418818) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
PubChem CID166418818
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)N(C)Cc2cccc(-c3nn[nH]n3)c2)N=N1
InChIInChI=1S/C17H19N7O/c1-3-4-9-17(20-21-17)10-8-15(25)24(2)12-13-6-5-7-14(11-13)16-18-22-23-19-16/h1,5-7,11H,4,8-10,12H2,2H3,(H,18,19,22,23)
InChIKeyHFMJRYRQDFMRCM-UHFFFAOYSA-N
XLogP2.18
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide (CID 166418818) is 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide is C#CCCC1(CCC(=O)N(C)Cc2cccc(-c3nn[nH]n3)c2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide?
The InChIKey is HFMJRYRQDFMRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O/c1-3-4-9-17(20-21-17)10-8-15(25)24(2)12-13-6-5-7-14(11-13)16-18-22-23-19-16/h1,5-7,11H,4,8-10,12H2,2H3,(H,18,19,22,23).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide has a molecular weight of 337.39 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 166418818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).