N-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride

C5H5ClN4O — CID 87568764

IUPACN-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride
SMILESCN(C(=O)Cl)c1ncncn1
InChIInChI=1S/C5H5ClN4O/c1-10(4(6)11)5-8-2-7-3-9-5/h2-3H,1H3
InChIKeyQAPXYDWKDLAOOV-UHFFFAOYSA-N
MW172.58 g/mol
LogP0.67
Rot. Bonds1

About N-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride

N-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride (PubChem CID 87568764) has the molecular formula C5H5ClN4O and a molecular weight of 172.58 g/mol. Its IUPAC name is N-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride.

Molecular Properties

Compound NameN-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride
PubChem CID87568764
Molecular FormulaC5H5ClN4O
Molecular Weight172.58 g/mol
Exact Mass172.02
IUPAC NameN-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride
SMILESCN(C(=O)Cl)c1ncncn1
InChIInChI=1S/C5H5ClN4O/c1-10(4(6)11)5-8-2-7-3-9-5/h2-3H,1H3
InChIKeyQAPXYDWKDLAOOV-UHFFFAOYSA-N
XLogP0.67
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.58
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride?
The IUPAC name of N-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride (CID 87568764) is N-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride.
What is the SMILES notation for N-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride?
The canonical SMILES for N-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride is CN(C(=O)Cl)c1ncncn1.
What is the InChIKey of N-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride?
The InChIKey is QAPXYDWKDLAOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN4O/c1-10(4(6)11)5-8-2-7-3-9-5/h2-3H,1H3.
What are the key properties of N-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride?
N-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride has a molecular weight of 172.58 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1,3,5-triazin-2-yl)carbamoyl chloride is sourced from PubChem (CID 87568764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).