3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C8H9ClN6O — CID 137271882

IUPAC3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1nc(Cl)cc(NCc2n[nH]c(=O)[nH]2)n1
InChIInChI=1S/C8H9ClN6O/c1-4-11-5(9)2-6(12-4)10-3-7-13-8(16)15-14-7/h2H,3H2,1H3,(H,10,11,12)(H2,13,14,15,16)
InChIKeyVSYLJPWMYDAHKM-UHFFFAOYSA-N
MW240.65 g/mol
LogP0.46
Rot. Bonds3

About 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137271882) has the molecular formula C8H9ClN6O and a molecular weight of 240.65 g/mol. Its IUPAC name is 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137271882
Molecular FormulaC8H9ClN6O
Molecular Weight240.65 g/mol
Exact Mass240.05
IUPAC Name3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1nc(Cl)cc(NCc2n[nH]c(=O)[nH]2)n1
InChIInChI=1S/C8H9ClN6O/c1-4-11-5(9)2-6(12-4)10-3-7-13-8(16)15-14-7/h2H,3H2,1H3,(H,10,11,12)(H2,13,14,15,16)
InChIKeyVSYLJPWMYDAHKM-UHFFFAOYSA-N
XLogP0.46
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 62481548
6-chloro-2-methyl-N-propylpyrimidin-4-amine
CID 11074100
6-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-2-methylpyrimidin-4-amine
CID 133380467
3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778315
6-chloro-2-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine
CID 62482738
6-chloro-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-amine
CID 82873713
6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-amine
CID 112671792
3-(methylaminomethyl)-1,4-dihydro-1,2,4-triazol-5-one;hydrochloride
CID 135905243
N'-tert-butyl-N-(6-chloro-2-methylpyrimidin-4-yl)ethane-1,2-diamine
CID 133288706
6-chloro-2-methyl-N-[(1-propan-2-ylcyclopropyl)methyl]pyrimidin-4-amine
CID 103742855
6-chloro-2-methyl-N-(2-methylsulfinylpropyl)pyrimidin-4-amine
CID 115764320
6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-amine
CID 112549981

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137271882) is 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is Cc1nc(Cl)cc(NCc2n[nH]c(=O)[nH]2)n1.
What is the InChIKey of 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is VSYLJPWMYDAHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN6O/c1-4-11-5(9)2-6(12-4)10-3-7-13-8(16)15-14-7/h2H,3H2,1H3,(H,10,11,12)(H2,13,14,15,16).
What are the key properties of 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 240.65 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137271882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).