[1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid

C9H13ClN6O2 — CID 118166008

IUPAC[1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid
SMILESCN(CC1CN(c2nnc(Cl)c(N)n2)C1)C(=O)O
InChIInChI=1S/C9H13ClN6O2/c1-15(9(17)18)2-5-3-16(4-5)8-12-7(11)6(10)13-14-8/h5H,2-4H2,1H3,(H,17,18)(H2,11,12,14)
InChIKeyAXKQELDAVJVWSD-UHFFFAOYSA-N
MW272.70 g/mol
LogP0.15
Rot. Bonds3

About [1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid

[1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid (PubChem CID 118166008) has the molecular formula C9H13ClN6O2 and a molecular weight of 272.70 g/mol. Its IUPAC name is [1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid
PubChem CID118166008
Molecular FormulaC9H13ClN6O2
Molecular Weight272.70 g/mol
Exact Mass272.08
IUPAC Name[1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid
SMILESCN(CC1CN(c2nnc(Cl)c(N)n2)C1)C(=O)O
InChIInChI=1S/C9H13ClN6O2/c1-15(9(17)18)2-5-3-16(4-5)8-12-7(11)6(10)13-14-8/h5H,2-4H2,1H3,(H,17,18)(H2,11,12,14)
InChIKeyAXKQELDAVJVWSD-UHFFFAOYSA-N
XLogP0.15
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid (CID 118166008) is [1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid is CN(CC1CN(c2nnc(Cl)c(N)n2)C1)C(=O)O.
What is the InChIKey of [1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid?
The InChIKey is AXKQELDAVJVWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN6O2/c1-15(9(17)18)2-5-3-16(4-5)8-12-7(11)6(10)13-14-8/h5H,2-4H2,1H3,(H,17,18)(H2,11,12,14).
What are the key properties of [1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid?
[1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid has a molecular weight of 272.70 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-amino-6-chloro-1,2,4-triazin-3-yl)azetidin-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 118166008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).