2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine

C5H4ClN5O — CID 119091718

IUPAC2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine
SMILESCOc1nc(Cl)nc(C=[N+]=[N-])n1
InChIInChI=1S/C5H4ClN5O/c1-12-5-10-3(2-8-7)9-4(6)11-5/h2H,1H3
InChIKeyYTSQNPBASYQCRR-UHFFFAOYSA-N
MW185.57 g/mol
LogP0.18
Rot. Bonds2

About 2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine

2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine (PubChem CID 119091718) has the molecular formula C5H4ClN5O and a molecular weight of 185.57 g/mol. Its IUPAC name is 2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine
PubChem CID119091718
Molecular FormulaC5H4ClN5O
Molecular Weight185.57 g/mol
Exact Mass185.01
IUPAC Name2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine
SMILESCOc1nc(Cl)nc(C=[N+]=[N-])n1
InChIInChI=1S/C5H4ClN5O/c1-12-5-10-3(2-8-7)9-4(6)11-5/h2H,1H3
InChIKeyYTSQNPBASYQCRR-UHFFFAOYSA-N
XLogP0.18
TPSA84.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.57
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine (CID 119091718) is 2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine is COc1nc(Cl)nc(C=[N+]=[N-])n1.
What is the InChIKey of 2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine?
The InChIKey is YTSQNPBASYQCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN5O/c1-12-5-10-3(2-8-7)9-4(6)11-5/h2H,1H3.
What are the key properties of 2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine?
2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine has a molecular weight of 185.57 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(diazomethyl)-6-methoxy-1,3,5-triazine is sourced from PubChem (CID 119091718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).