1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol

C9H13ClN4O — CID 171763620

IUPAC1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol
SMILESCc1nc(NCC2(O)CCC2)nnc1Cl
InChIInChI=1S/C9H13ClN4O/c1-6-7(10)13-14-8(12-6)11-5-9(15)3-2-4-9/h15H,2-5H2,1H3,(H,11,12,14)
InChIKeyPTANXUDYHIPFSI-UHFFFAOYSA-N
MW228.68 g/mol
LogP1.16
Rot. Bonds3

About 1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol

1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol (PubChem CID 171763620) has the molecular formula C9H13ClN4O and a molecular weight of 228.68 g/mol. Its IUPAC name is 1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol
PubChem CID171763620
Molecular FormulaC9H13ClN4O
Molecular Weight228.68 g/mol
Exact Mass228.08
IUPAC Name1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol
SMILESCc1nc(NCC2(O)CCC2)nnc1Cl
InChIInChI=1S/C9H13ClN4O/c1-6-7(10)13-14-8(12-6)11-5-9(15)3-2-4-9/h15H,2-5H2,1H3,(H,11,12,14)
InChIKeyPTANXUDYHIPFSI-UHFFFAOYSA-N
XLogP1.16
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol?
The IUPAC name of 1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol (CID 171763620) is 1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol?
The canonical SMILES for 1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol is Cc1nc(NCC2(O)CCC2)nnc1Cl.
What is the InChIKey of 1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol?
The InChIKey is PTANXUDYHIPFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O/c1-6-7(10)13-14-8(12-6)11-5-9(15)3-2-4-9/h15H,2-5H2,1H3,(H,11,12,14).
What are the key properties of 1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol?
1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol has a molecular weight of 228.68 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 171763620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).