4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine

C11H13ClN6S — CID 107297723

IUPAC4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine
SMILESClc1nc(NCC2CCSC2)nc(-n2cccn2)n1
InChIInChI=1S/C11H13ClN6S/c12-9-15-10(13-6-8-2-5-19-7-8)17-11(16-9)18-4-1-3-14-18/h1,3-4,8H,2,5-7H2,(H,13,15,16,17)
InChIKeyDBGDJNVJOOOABK-UHFFFAOYSA-N
MW296.79 g/mol
LogP1.88
Rot. Bonds4

About 4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine

4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine (PubChem CID 107297723) has the molecular formula C11H13ClN6S and a molecular weight of 296.79 g/mol. Its IUPAC name is 4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine
PubChem CID107297723
Molecular FormulaC11H13ClN6S
Molecular Weight296.79 g/mol
Exact Mass296.06
IUPAC Name4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine
SMILESClc1nc(NCC2CCSC2)nc(-n2cccn2)n1
InChIInChI=1S/C11H13ClN6S/c12-9-15-10(13-6-8-2-5-19-7-8)17-11(16-9)18-4-1-3-14-18/h1,3-4,8H,2,5-7H2,(H,13,15,16,17)
InChIKeyDBGDJNVJOOOABK-UHFFFAOYSA-N
XLogP1.88
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine (CID 107297723) is 4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine is Clc1nc(NCC2CCSC2)nc(-n2cccn2)n1.
What is the InChIKey of 4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine?
The InChIKey is DBGDJNVJOOOABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6S/c12-9-15-10(13-6-8-2-5-19-7-8)17-11(16-9)18-4-1-3-14-18/h1,3-4,8H,2,5-7H2,(H,13,15,16,17).
What are the key properties of 4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine?
4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine has a molecular weight of 296.79 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-pyrazol-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 107297723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).