2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

C9H11ClN6O2 — CID 55124429

IUPAC2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCOCCCOc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H11ClN6O2/c1-17-3-2-4-18-9-14-7(10)13-8(15-9)16-6-11-5-12-16/h5-6H,2-4H2,1H3
InChIKeyHJTDRMCBNISBJU-UHFFFAOYSA-N
MW270.68 g/mol
LogP0.52
Rot. Bonds6

About 2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (PubChem CID 55124429) has the molecular formula C9H11ClN6O2 and a molecular weight of 270.68 g/mol. Its IUPAC name is 2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
PubChem CID55124429
Molecular FormulaC9H11ClN6O2
Molecular Weight270.68 g/mol
Exact Mass270.06
IUPAC Name2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCOCCCOc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H11ClN6O2/c1-17-3-2-4-18-9-14-7(10)13-8(15-9)16-6-11-5-12-16/h5-6H,2-4H2,1H3
InChIKeyHJTDRMCBNISBJU-UHFFFAOYSA-N
XLogP0.52
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2-propoxyethoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 63685456
2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine
CID 103177489
N-ethyl-4-(2-methoxyethoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80860019
4-propoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853858
2-chloro-4-[2-(2-methoxyethoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine
CID 104561391
4-butoxy-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80865702
2-chloro-4-(4-fluorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 62869968
4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80861914
4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62869350
2,4-dichloro-6-[2-(3-methoxypropoxy)ethoxy]-1,3,5-triazine
CID 87430180
2-chloro-4-(2-fluorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 62870668
2-chloro-4-imidazol-1-yl-6-[2-(2-methoxyethoxy)ethoxy]-1,3,5-triazine
CID 104561424

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (CID 55124429) is 2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is COCCCOc1nc(Cl)nc(-n2cncn2)n1.
What is the InChIKey of 2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The InChIKey is HJTDRMCBNISBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN6O2/c1-17-3-2-4-18-9-14-7(10)13-8(15-9)16-6-11-5-12-16/h5-6H,2-4H2,1H3.
What are the key properties of 2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine has a molecular weight of 270.68 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is sourced from PubChem (CID 55124429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).