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

C10H18ClN5O — CID 123847940

IUPAC3-[(3-amino-6-chloro-1,2,4-triazin-5-yl)amino]heptan-1-ol
SMILESCCCCC(CCO)Nc1nc(N)nnc1Cl
InChIInChI=1S/C10H18ClN5O/c1-2-3-4-7(5-6-17)13-9-8(11)15-16-10(12)14-9/h7,17H,2-6H2,1H3,(H3,12,13,14,16)
InChIKeyNEANWUUJIMUSNL-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.46
Rot. Bonds7

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

3-[(3-amino-6-chloro-1,2,4-triazin-5-yl)amino]heptan-1-ol (PubChem CID 123847940) has the molecular formula C10H18ClN5O and a molecular weight of 259.74 g/mol. Its IUPAC name is 3-[(3-amino-6-chloro-1,2,4-triazin-5-yl)amino]heptan-1-ol.

Molecular Properties

Compound Name3-[(3-amino-6-chloro-1,2,4-triazin-5-yl)amino]heptan-1-ol
PubChem CID123847940
Molecular FormulaC10H18ClN5O
Molecular Weight259.74 g/mol
Exact Mass259.12
IUPAC Name3-[(3-amino-6-chloro-1,2,4-triazin-5-yl)amino]heptan-1-ol
SMILESCCCCC(CCO)Nc1nc(N)nnc1Cl
InChIInChI=1S/C10H18ClN5O/c1-2-3-4-7(5-6-17)13-9-8(11)15-16-10(12)14-9/h7,17H,2-6H2,1H3,(H3,12,13,14,16)
InChIKeyNEANWUUJIMUSNL-UHFFFAOYSA-N
XLogP1.46
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-6-chloro-1,2,4-triazin-5-yl)amino]heptan-1-ol?
The IUPAC name of 3-[(3-amino-6-chloro-1,2,4-triazin-5-yl)amino]heptan-1-ol (CID 123847940) is 3-[(3-amino-6-chloro-1,2,4-triazin-5-yl)amino]heptan-1-ol.
What is the SMILES notation for 3-[(3-amino-6-chloro-1,2,4-triazin-5-yl)amino]heptan-1-ol?
The canonical SMILES for 3-[(3-amino-6-chloro-1,2,4-triazin-5-yl)amino]heptan-1-ol is CCCCC(CCO)Nc1nc(N)nnc1Cl.
What is the InChIKey of 3-[(3-amino-6-chloro-1,2,4-triazin-5-yl)amino]heptan-1-ol?
The InChIKey is NEANWUUJIMUSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN5O/c1-2-3-4-7(5-6-17)13-9-8(11)15-16-10(12)14-9/h7,17H,2-6H2,1H3,(H3,12,13,14,16).
What are the key properties of 3-[(3-amino-6-chloro-1,2,4-triazin-5-yl)amino]heptan-1-ol?
3-[(3-amino-6-chloro-1,2,4-triazin-5-yl)amino]heptan-1-ol has a molecular weight of 259.74 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-6-chloro-1,2,4-triazin-5-yl)amino]heptan-1-ol is sourced from PubChem (CID 123847940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).