4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine

C13H17ClN6O — CID 63834603

IUPAC4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
SMILESClc1nc(NCCOC2CCCC2)nc(-n2cccn2)n1
InChIInChI=1S/C13H17ClN6O/c14-11-17-12(15-7-9-21-10-4-1-2-5-10)19-13(18-11)20-8-3-6-16-20/h3,6,8,10H,1-2,4-5,7,9H2,(H,15,17,18,19)
InChIKeyCTVSPZOMPXGAIU-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.08
Rot. Bonds6

About 4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine

4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine (PubChem CID 63834603) has the molecular formula C13H17ClN6O and a molecular weight of 308.77 g/mol. Its IUPAC name is 4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
PubChem CID63834603
Molecular FormulaC13H17ClN6O
Molecular Weight308.77 g/mol
Exact Mass308.12
IUPAC Name4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
SMILESClc1nc(NCCOC2CCCC2)nc(-n2cccn2)n1
InChIInChI=1S/C13H17ClN6O/c14-11-17-12(15-7-9-21-10-4-1-2-5-10)19-13(18-11)20-8-3-6-16-20/h3,6,8,10H,1-2,4-5,7,9H2,(H,15,17,18,19)
InChIKeyCTVSPZOMPXGAIU-UHFFFAOYSA-N
XLogP2.08
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine (CID 63834603) is 4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine is Clc1nc(NCCOC2CCCC2)nc(-n2cccn2)n1.
What is the InChIKey of 4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
The InChIKey is CTVSPZOMPXGAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O/c14-11-17-12(15-7-9-21-10-4-1-2-5-10)19-13(18-11)20-8-3-6-16-20/h3,6,8,10H,1-2,4-5,7,9H2,(H,15,17,18,19).
What are the key properties of 4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine has a molecular weight of 308.77 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 63834603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).