3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide

C14H13N9O — CID 167871877

IUPAC3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide
SMILESC[C@H](NC(=O)c1cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c1)c1cnccn1
InChIInChI=1S/C14H13N9O/c1-9(13-8-17-2-3-18-13)20-14(24)11-4-10(7-19-22-15)5-12(6-11)21-23-16/h2-6,8-9H,7H2,1H3,(H,20,24)/t9-/m0/s1
InChIKeyIGHPNTHBNIHGFG-VIFPVBQESA-N
MW323.32 g/mol
LogP3.72
Rot. Bonds6

About 3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide

3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide (PubChem CID 167871877) has the molecular formula C14H13N9O and a molecular weight of 323.32 g/mol. Its IUPAC name is 3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide.

Molecular Properties

Compound Name3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide
PubChem CID167871877
Molecular FormulaC14H13N9O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide
SMILESC[C@H](NC(=O)c1cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c1)c1cnccn1
InChIInChI=1S/C14H13N9O/c1-9(13-8-17-2-3-18-13)20-14(24)11-4-10(7-19-22-15)5-12(6-11)21-23-16/h2-6,8-9H,7H2,1H3,(H,20,24)/t9-/m0/s1
InChIKeyIGHPNTHBNIHGFG-VIFPVBQESA-N
XLogP3.72
TPSA152.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide?
The IUPAC name of 3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide (CID 167871877) is 3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide.
What is the SMILES notation for 3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide?
The canonical SMILES for 3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide is C[C@H](NC(=O)c1cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c1)c1cnccn1.
What is the InChIKey of 3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide?
The InChIKey is IGHPNTHBNIHGFG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13N9O/c1-9(13-8-17-2-3-18-13)20-14(24)11-4-10(7-19-22-15)5-12(6-11)21-23-16/h2-6,8-9H,7H2,1H3,(H,20,24)/t9-/m0/s1.
What are the key properties of 3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide?
3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide has a molecular weight of 323.32 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-5-(azidomethyl)-N-[(1S)-1-pyrazin-2-ylethyl]benzamide is sourced from PubChem (CID 167871877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).