5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine

C8H8ClN5 — CID 130484776

IUPAC5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine
SMILESCc1ncc(CCl)c(-n2cncn2)n1
InChIInChI=1S/C8H8ClN5/c1-6-11-3-7(2-9)8(13-6)14-5-10-4-12-14/h3-5H,2H2,1H3
InChIKeyKOCYEXDVQDPSJF-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.10
Rot. Bonds2

About 5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine

5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 130484776) has the molecular formula C8H8ClN5 and a molecular weight of 209.64 g/mol. Its IUPAC name is 5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID130484776
Molecular FormulaC8H8ClN5
Molecular Weight209.64 g/mol
Exact Mass209.05
IUPAC Name5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine
SMILESCc1ncc(CCl)c(-n2cncn2)n1
InChIInChI=1S/C8H8ClN5/c1-6-11-3-7(2-9)8(13-6)14-5-10-4-12-14/h3-5H,2H2,1H3
InChIKeyKOCYEXDVQDPSJF-UHFFFAOYSA-N
XLogP1.10
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine (CID 130484776) is 5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine is Cc1ncc(CCl)c(-n2cncn2)n1.
What is the InChIKey of 5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is KOCYEXDVQDPSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5/c1-6-11-3-7(2-9)8(13-6)14-5-10-4-12-14/h3-5H,2H2,1H3.
What are the key properties of 5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine?
5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 209.64 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-methyl-4-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 130484776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).