3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine

C7H8Cl2N4 — CID 175831604

IUPAC3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine
SMILES[2H]C1CCN(c2nc(Cl)nnc2Cl)C1
InChIInChI=1S/C7H8Cl2N4/c8-5-6(10-7(9)12-11-5)13-3-1-2-4-13/h1-4H2/i1D
InChIKeyIDVXPCNRWHAUOF-MICDWDOJSA-N
MW220.08 g/mol
LogP1.78
Rot. Bonds1

About 3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine

3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine (PubChem CID 175831604) has the molecular formula C7H8Cl2N4 and a molecular weight of 220.08 g/mol. Its IUPAC name is 3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine.

Molecular Properties

Compound Name3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine
PubChem CID175831604
Molecular FormulaC7H8Cl2N4
Molecular Weight220.08 g/mol
Exact Mass219.02
IUPAC Name3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine
SMILES[2H]C1CCN(c2nc(Cl)nnc2Cl)C1
InChIInChI=1S/C7H8Cl2N4/c8-5-6(10-7(9)12-11-5)13-3-1-2-4-13/h1-4H2/i1D
InChIKeyIDVXPCNRWHAUOF-MICDWDOJSA-N
XLogP1.78
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.08
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dichloro-N,N-di(propan-2-yl)-1,2,4-triazin-5-amine
CID 13073048
3,6-dichloro-N,N-diethyl-1,2,4-triazin-5-amine
CID 13073052
3,6-dichloro-N-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-triazin-5-amine
CID 81035201
3,6-dichloro-N-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine
CID 81036095
3,6-dichloro-N-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine
CID 81036135
3,6-dichloro-N-propyl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine
CID 81036745
3,6-dichloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-triazin-5-amine
CID 81036746
3,6-dichloro-N-(2,2-difluoroethyl)-N-methyl-1,2,4-triazin-5-amine
CID 116316453
3,6-Dichloro-5-(3,3-difluoropyrrolidin-1-yl)-1,2,4-triazine
CID 130648218
3,6-Dichloro-5-piperidin-1-yl-1,2,4-triazine
CID 13073038
N-butyl-3,6-dichloro-1,2,4-triazin-5-amine
CID 81037133
3-(3-Amino-3-methylpyrrolidin-1-yl)-6-chloro-1,2,4-triazin-5-amine
CID 118166232

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine?
The IUPAC name of 3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine (CID 175831604) is 3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine.
What is the SMILES notation for 3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine?
The canonical SMILES for 3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine is [2H]C1CCN(c2nc(Cl)nnc2Cl)C1.
What is the InChIKey of 3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine?
The InChIKey is IDVXPCNRWHAUOF-MICDWDOJSA-N. The full InChI is InChI=1S/C7H8Cl2N4/c8-5-6(10-7(9)12-11-5)13-3-1-2-4-13/h1-4H2/i1D.
What are the key properties of 3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine?
3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine has a molecular weight of 220.08 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-5-(3-deuteriopyrrolidin-1-yl)-1,2,4-triazine is sourced from PubChem (CID 175831604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).