3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile

C6H5Cl2N5 — CID 21443697

IUPAC3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile
SMILESN#CCCNc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C6H5Cl2N5/c7-4-11-5(8)13-6(12-4)10-3-1-2-9/h1,3H2,(H,10,11,12,13)
InChIKeyZMEIYQZYNZPHQR-UHFFFAOYSA-N
MW218.05 g/mol
LogP1.50
Rot. Bonds3

About 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile

3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile (PubChem CID 21443697) has the molecular formula C6H5Cl2N5 and a molecular weight of 218.05 g/mol. Its IUPAC name is 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile
PubChem CID21443697
Molecular FormulaC6H5Cl2N5
Molecular Weight218.05 g/mol
Exact Mass216.99
IUPAC Name3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile
SMILESN#CCCNc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C6H5Cl2N5/c7-4-11-5(8)13-6(12-4)10-3-1-2-9/h1,3H2,(H,10,11,12,13)
InChIKeyZMEIYQZYNZPHQR-UHFFFAOYSA-N
XLogP1.50
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(pyrimidin-2-ylamino)propanenitrile
CID 131130388
N-butyl-4,6-dichloro-1,3,5-triazin-2-amine
CID 139203727
4,6-dichloro-N-[(E)-pent-3-enyl]-1,3,5-triazin-2-amine
CID 106195869
N-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]methanesulfonamide
CID 62870440
3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propanenitrile
CID 118948902
4-N-but-3-ynyl-6-chloro-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
CID 106194921
N-(4,6-dichloro-1,3,5-triazin-2-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 60726247
6-chloro-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine
CID 154289566
N-(4,6-dichloro-1,3,5-triazin-2-yl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62869585
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4,6-dichloro-1,3,5-triazin-2-amine
CID 142808201
4,6-dichloro-N-(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazin-2-amine
CID 86177835
6-chloro-2-N,4-N-diethyl-(1,3,5-15N3)1,3,5-triazine-2,4-diamine
CID 91927796

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile?
The IUPAC name of 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile (CID 21443697) is 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile is N#CCCNc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile?
The InChIKey is ZMEIYQZYNZPHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2N5/c7-4-11-5(8)13-6(12-4)10-3-1-2-9/h1,3H2,(H,10,11,12,13).
What are the key properties of 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile?
3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile has a molecular weight of 218.05 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanenitrile is sourced from PubChem (CID 21443697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).