N-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine

C13H21ClN4 — CID 114787922

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine
SMILESCc1nnc(NCC2(CCl)CCCCC2)nc1C
InChIInChI=1S/C13H21ClN4/c1-10-11(2)17-18-12(16-10)15-9-13(8-14)6-4-3-5-7-13/h3-9H2,1-2H3,(H,15,16,18)
InChIKeyHKPSDNDRLHMYRZ-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.09
Rot. Bonds4

About N-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine

N-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine (PubChem CID 114787922) has the molecular formula C13H21ClN4 and a molecular weight of 268.79 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine
PubChem CID114787922
Molecular FormulaC13H21ClN4
Molecular Weight268.79 g/mol
Exact Mass268.15
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine
SMILESCc1nnc(NCC2(CCl)CCCCC2)nc1C
InChIInChI=1S/C13H21ClN4/c1-10-11(2)17-18-12(16-10)15-9-13(8-14)6-4-3-5-7-13/h3-9H2,1-2H3,(H,15,16,18)
InChIKeyHKPSDNDRLHMYRZ-UHFFFAOYSA-N
XLogP3.09
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]cyclopropyl]methanol
CID 114448681
N-[[1-(chloromethyl)cyclohexyl]methyl]-5-fluoropyrimidin-2-amine
CID 104606755
N-[[1-(chloromethyl)cyclohexyl]methyl]-6-methylpyridin-2-amine
CID 103969220
N-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 103969249
N-[[1-(chloromethyl)cyclohexyl]methyl]-2-methylpyrimidin-4-amine
CID 103969271
3-[[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]methyl]oxolan-3-ol
CID 104925043
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-methylpyridazin-3-amine
CID 106550702
N-[[1-(chloromethyl)cyclopentyl]methyl]-1-methyltetrazol-5-amine
CID 115363664
N-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxy-2-methylpyrimidin-4-amine
CID 115363600
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 23349917
N-[[1-(chloromethyl)cyclopropyl]methyl]pyrimidin-2-amine
CID 115455827
N-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 115363627

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine (CID 114787922) is N-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine is Cc1nnc(NCC2(CCl)CCCCC2)nc1C.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine?
The InChIKey is HKPSDNDRLHMYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4/c1-10-11(2)17-18-12(16-10)15-9-13(8-14)6-4-3-5-7-13/h3-9H2,1-2H3,(H,15,16,18).
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine?
N-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine has a molecular weight of 268.79 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 114787922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).