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

C12H16ClN7O — CID 63834250

IUPAC4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESClc1nc(NCCOC2CCCC2)nc(-n2cncn2)n1
InChIInChI=1S/C12H16ClN7O/c13-10-17-11(15-5-6-21-9-3-1-2-4-9)19-12(18-10)20-8-14-7-16-20/h7-9H,1-6H2,(H,15,17,18,19)
InChIKeyTXPVAXCPVRDSMW-UHFFFAOYSA-N
MW309.76 g/mol
LogP1.48
Rot. Bonds6

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

4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 63834250) has the molecular formula C12H16ClN7O and a molecular weight of 309.76 g/mol. Its IUPAC name is 4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID63834250
Molecular FormulaC12H16ClN7O
Molecular Weight309.76 g/mol
Exact Mass309.11
IUPAC Name4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESClc1nc(NCCOC2CCCC2)nc(-n2cncn2)n1
InChIInChI=1S/C12H16ClN7O/c13-10-17-11(15-5-6-21-9-3-1-2-4-9)19-12(18-10)20-8-14-7-16-20/h7-9H,1-6H2,(H,15,17,18,19)
InChIKeyTXPVAXCPVRDSMW-UHFFFAOYSA-N
XLogP1.48
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine with MolForge

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Related Compounds

4-chloro-N-(cyclopentylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 55125550
4-chloro-N-(2-cyclopentyloxyethyl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 63834603
4-chloro-N-cyclohexyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62869193
4-chloro-N-(2-piperidin-1-ylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62864636
2-[2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethoxy]acetamide
CID 106240091
N-but-3-ynyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106194914
4-chloro-N-(2-methylsulfanylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 63959659
4-chloro-N-[(E)-pent-3-enyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106195902
6-chloro-2-N-(2-cyclopentyloxyethyl)-1,3,5-triazine-2,4-diamine
CID 80846277
3-[[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]methyl]cyclopentan-1-ol
CID 106137226
4-cyclopentyloxy-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80861941
4-chloro-N-(2-chloroprop-2-enyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106195533

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 63834250) is 4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is Clc1nc(NCCOC2CCCC2)nc(-n2cncn2)n1.
What is the InChIKey of 4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is TXPVAXCPVRDSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN7O/c13-10-17-11(15-5-6-21-9-3-1-2-4-9)19-12(18-10)20-8-14-7-16-20/h7-9H,1-6H2,(H,15,17,18,19).
What are the key properties of 4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 309.76 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 63834250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).