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

C6H10ClN5O2 — CID 118166128

IUPAC2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]propane-1,3-diol
SMILESNc1nc(NC(CO)CO)nnc1Cl
InChIInChI=1S/C6H10ClN5O2/c7-4-5(8)10-6(12-11-4)9-3(1-13)2-14/h3,13-14H,1-2H2,(H3,8,9,10,12)
InChIKeyWNQDVCYPWOVYTG-UHFFFAOYSA-N
MW219.63 g/mol
LogP-1.13
Rot. Bonds4

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

2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]propane-1,3-diol (PubChem CID 118166128) has the molecular formula C6H10ClN5O2 and a molecular weight of 219.63 g/mol. Its IUPAC name is 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]propane-1,3-diol
PubChem CID118166128
Molecular FormulaC6H10ClN5O2
Molecular Weight219.63 g/mol
Exact Mass219.05
IUPAC Name2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]propane-1,3-diol
SMILESNc1nc(NC(CO)CO)nnc1Cl
InChIInChI=1S/C6H10ClN5O2/c7-4-5(8)10-6(12-11-4)9-3(1-13)2-14/h3,13-14H,1-2H2,(H3,8,9,10,12)
InChIKeyWNQDVCYPWOVYTG-UHFFFAOYSA-N
XLogP-1.13
TPSA117.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.63
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]propane-1,3-diol (CID 118166128) is 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]propane-1,3-diol is Nc1nc(NC(CO)CO)nnc1Cl.
What is the InChIKey of 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]propane-1,3-diol?
The InChIKey is WNQDVCYPWOVYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN5O2/c7-4-5(8)10-6(12-11-4)9-3(1-13)2-14/h3,13-14H,1-2H2,(H3,8,9,10,12).
What are the key properties of 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]propane-1,3-diol?
2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]propane-1,3-diol has a molecular weight of 219.63 g/mol, XLogP of -1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]propane-1,3-diol is sourced from PubChem (CID 118166128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).