2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine

C12H16ClN5O3 — CID 103177489

IUPAC2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine
SMILESCOCCCOCCOc1nc(Cl)nc(-n2cccn2)n1
InChIInChI=1S/C12H16ClN5O3/c1-19-6-3-7-20-8-9-21-12-16-10(13)15-11(17-12)18-5-2-4-14-18/h2,4-5H,3,6-9H2,1H3
InChIKeySPVOYUXYDZPOTM-UHFFFAOYSA-N
MW313.75 g/mol
LogP1.14
Rot. Bonds9

About 2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine

2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine (PubChem CID 103177489) has the molecular formula C12H16ClN5O3 and a molecular weight of 313.75 g/mol. Its IUPAC name is 2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine
PubChem CID103177489
Molecular FormulaC12H16ClN5O3
Molecular Weight313.75 g/mol
Exact Mass313.09
IUPAC Name2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine
SMILESCOCCCOCCOc1nc(Cl)nc(-n2cccn2)n1
InChIInChI=1S/C12H16ClN5O3/c1-19-6-3-7-20-8-9-21-12-16-10(13)15-11(17-12)18-5-2-4-14-18/h2,4-5H,3,6-9H2,1H3
InChIKeySPVOYUXYDZPOTM-UHFFFAOYSA-N
XLogP1.14
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine (CID 103177489) is 2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine is COCCCOCCOc1nc(Cl)nc(-n2cccn2)n1.
What is the InChIKey of 2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine?
The InChIKey is SPVOYUXYDZPOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O3/c1-19-6-3-7-20-8-9-21-12-16-10(13)15-11(17-12)18-5-2-4-14-18/h2,4-5H,3,6-9H2,1H3.
What are the key properties of 2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine?
2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine has a molecular weight of 313.75 g/mol, XLogP of 1.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(3-methoxypropoxy)ethoxy]-6-pyrazol-1-yl-1,3,5-triazine is sourced from PubChem (CID 103177489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).