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

C10H13ClN6O — CID 137338755

IUPAC3-[2-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1ncc(Cl)c(NCCc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C10H13ClN6O/c1-6-13-5-7(11)9(14-6)12-4-3-8-15-16-10(18)17(8)2/h5H,3-4H2,1-2H3,(H,16,18)(H,12,13,14)
InChIKeyJXXKDSXWVOZGCJ-UHFFFAOYSA-N
MW268.71 g/mol
LogP0.51
Rot. Bonds4

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

3-[2-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 137338755) has the molecular formula C10H13ClN6O and a molecular weight of 268.71 g/mol. Its IUPAC name is 3-[2-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID137338755
Molecular FormulaC10H13ClN6O
Molecular Weight268.71 g/mol
Exact Mass268.08
IUPAC Name3-[2-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1ncc(Cl)c(NCCc2n[nH]c(=O)n2C)n1
InChIInChI=1S/C10H13ClN6O/c1-6-13-5-7(11)9(14-6)12-4-3-8-15-16-10(18)17(8)2/h5H,3-4H2,1-2H3,(H,16,18)(H,12,13,14)
InChIKeyJXXKDSXWVOZGCJ-UHFFFAOYSA-N
XLogP0.51
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.71
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 137338755) is 3-[2-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one is Cc1ncc(Cl)c(NCCc2n[nH]c(=O)n2C)n1.
What is the InChIKey of 3-[2-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is JXXKDSXWVOZGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN6O/c1-6-13-5-7(11)9(14-6)12-4-3-8-15-16-10(18)17(8)2/h5H,3-4H2,1-2H3,(H,16,18)(H,12,13,14).
What are the key properties of 3-[2-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 268.71 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 137338755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).