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

C8H8BrN5 — CID 130494174

IUPAC4-(bromomethyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESCc1cnc(-c2ncn[nH]2)nc1CBr
InChIInChI=1S/C8H8BrN5/c1-5-3-10-7(13-6(5)2-9)8-11-4-12-14-8/h3-4H,2H2,1H3,(H,11,12,14)
InChIKeyOLFMHYHTOGRUIV-UHFFFAOYSA-N
MW254.09 g/mol
LogP1.47
Rot. Bonds2

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

4-(bromomethyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine (PubChem CID 130494174) has the molecular formula C8H8BrN5 and a molecular weight of 254.09 g/mol. Its IUPAC name is 4-(bromomethyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine.

Molecular Properties

Compound Name4-(bromomethyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine
PubChem CID130494174
Molecular FormulaC8H8BrN5
Molecular Weight254.09 g/mol
Exact Mass253.00
IUPAC Name4-(bromomethyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESCc1cnc(-c2ncn[nH]2)nc1CBr
InChIInChI=1S/C8H8BrN5/c1-5-3-10-7(13-6(5)2-9)8-11-4-12-14-8/h3-4H,2H2,1H3,(H,11,12,14)
InChIKeyOLFMHYHTOGRUIV-UHFFFAOYSA-N
XLogP1.47
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxylic acid
CID 130494013
5-bromo-N-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine
CID 66304283
4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine
CID 114245098
5-methyl-3-(1H-1,2,4-triazol-5-yl)-1,2,4-thiadiazole
CID 142391657
6-ethyl-5-methyl-N-propyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine
CID 63560813
4-(bromomethyl)-2-[(3,5-dimethylphenyl)methyl]-5-methylpyrimidine
CID 114245118
2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid
CID 88882949
N-propyl-2-(1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 62009694
4,6-dichloro-5-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)pyrimidine
CID 63611997
4,6-dichloro-5-fluoro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
CID 80550229
3-methyl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 131159756
3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid
CID 65293476

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The IUPAC name of 4-(bromomethyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine (CID 130494174) is 4-(bromomethyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine.
What is the SMILES notation for 4-(bromomethyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The canonical SMILES for 4-(bromomethyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine is Cc1cnc(-c2ncn[nH]2)nc1CBr.
What is the InChIKey of 4-(bromomethyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The InChIKey is OLFMHYHTOGRUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN5/c1-5-3-10-7(13-6(5)2-9)8-11-4-12-14-8/h3-4H,2H2,1H3,(H,11,12,14).
What are the key properties of 4-(bromomethyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
4-(bromomethyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine has a molecular weight of 254.09 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine is sourced from PubChem (CID 130494174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).