3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine

C9H13Cl2N5 — CID 81035902

IUPAC3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine
SMILESCN1CCC(CNc2nc(Cl)nnc2Cl)C1
InChIInChI=1S/C9H13Cl2N5/c1-16-3-2-6(5-16)4-12-8-7(10)14-15-9(11)13-8/h6H,2-5H2,1H3,(H,12,13,15)
InChIKeySUSYFQXVIOVJOH-UHFFFAOYSA-N
MW262.14 g/mol
LogP1.54
Rot. Bonds3

About 3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine

3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine (PubChem CID 81035902) has the molecular formula C9H13Cl2N5 and a molecular weight of 262.14 g/mol. Its IUPAC name is 3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine
PubChem CID81035902
Molecular FormulaC9H13Cl2N5
Molecular Weight262.14 g/mol
Exact Mass261.05
IUPAC Name3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine
SMILESCN1CCC(CNc2nc(Cl)nnc2Cl)C1
InChIInChI=1S/C9H13Cl2N5/c1-16-3-2-6(5-16)4-12-8-7(10)14-15-9(11)13-8/h6H,2-5H2,1H3,(H,12,13,15)
InChIKeySUSYFQXVIOVJOH-UHFFFAOYSA-N
XLogP1.54
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-dichloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-triazin-5-amine
CID 106192709
3,6-dichloro-N-(3,3-difluorobutyl)-1,2,4-triazin-5-amine
CID 130612462
N-butyl-3,6-dichloro-1,2,4-triazin-5-amine
CID 81037133
6-Chloro-3-[3-(methylaminomethyl)azetidin-1-yl]-1,2,4-triazin-5-amine
CID 118166230
3-(3-Amino-3-methylpyrrolidin-1-yl)-6-chloro-1,2,4-triazin-5-amine
CID 118166232
6-chloro-3-N-methyl-3-N-[2-(methylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 118166269
6-chloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine
CID 118190376
5-N-butyl-6-chloro-1,2,4-triazine-3,5-diamine
CID 118535190
6-Chloro-3-(3-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 123562010
6-Chloro-3-(3,5-dimethylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 123736530
3-[(3R)-3-aminopyrrolidin-1-yl]-6-chloro-1,2,4-triazin-5-amine
CID 126643368
3-(3-Aminopyrrolidin-1-yl)-6-chloro-1,2,4-triazin-5-amine
CID 126643371

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine?
The IUPAC name of 3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine (CID 81035902) is 3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine?
The canonical SMILES for 3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine is CN1CCC(CNc2nc(Cl)nnc2Cl)C1.
What is the InChIKey of 3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine?
The InChIKey is SUSYFQXVIOVJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2N5/c1-16-3-2-6(5-16)4-12-8-7(10)14-15-9(11)13-8/h6H,2-5H2,1H3,(H,12,13,15).
What are the key properties of 3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine?
3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine has a molecular weight of 262.14 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 81035902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).