3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine

C12H19ClN4 — CID 114787780

IUPAC3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine
SMILESCc1nnc(N2CCCC2CCCCl)nc1C
InChIInChI=1S/C12H19ClN4/c1-9-10(2)15-16-12(14-9)17-8-4-6-11(17)5-3-7-13/h11H,3-8H2,1-2H3
InChIKeyUGHQRCWYZGIRBR-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.48
Rot. Bonds4

About 3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine

3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine (PubChem CID 114787780) has the molecular formula C12H19ClN4 and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine
PubChem CID114787780
Molecular FormulaC12H19ClN4
Molecular Weight254.76 g/mol
Exact Mass254.13
IUPAC Name3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine
SMILESCc1nnc(N2CCCC2CCCCl)nc1C
InChIInChI=1S/C12H19ClN4/c1-9-10(2)15-16-12(14-9)17-8-4-6-11(17)5-3-7-13/h11H,3-8H2,1-2H3
InChIKeyUGHQRCWYZGIRBR-UHFFFAOYSA-N
XLogP2.48
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4,6-dimethoxy-1,3,5-triazine
CID 63390254
N-[[1-(5,6-dimethyl-1,2,4-triazin-3-yl)piperidin-2-yl]methyl]cyclopropanamine
CID 114787647
2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 112635563
2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-methyl-6-propan-2-yloxypyrimidine
CID 115973852
[1-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-methylpiperidin-2-yl]methanamine
CID 114787115
5-bromo-2-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-methylpyridine
CID 79718453
7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 63389962
2-[2-(3-chloropropyl)pyrrolidin-1-yl]quinoline
CID 63390155
1-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103198299
3-[1-(5-methylpyrimidin-2-yl)pyrrolidin-2-yl]propan-1-amine
CID 63761067
1-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-methylpiperidine-2-carboxylic acid
CID 107070377
5-chloro-4-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-methoxypyrimidine
CID 80752691

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine?
The IUPAC name of 3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine (CID 114787780) is 3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine.
What is the SMILES notation for 3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine?
The canonical SMILES for 3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine is Cc1nnc(N2CCCC2CCCCl)nc1C.
What is the InChIKey of 3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine?
The InChIKey is UGHQRCWYZGIRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4/c1-9-10(2)15-16-12(14-9)17-8-4-6-11(17)5-3-7-13/h11H,3-8H2,1-2H3.
What are the key properties of 3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine?
3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine has a molecular weight of 254.76 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine is sourced from PubChem (CID 114787780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).