6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine

C21H27N5 — CID 175921277

IUPAC6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine
SMILESCCCCCC(c1ccc[nH]1)c1c(CC)nnnc1Nc1ccccc1
InChIInChI=1S/C21H27N5/c1-3-5-7-13-17(19-14-10-15-22-19)20-18(4-2)24-26-25-21(20)23-16-11-8-6-9-12-16/h6,8-12,14-15,17,22H,3-5,7,13H2,1-2H3,(H,23,24,25)
InChIKeyRQTLNCXVCFPCAM-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.22
Rot. Bonds9

About 6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine

6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine (PubChem CID 175921277) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine.

Molecular Properties

Compound Name6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine
PubChem CID175921277
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine
SMILESCCCCCC(c1ccc[nH]1)c1c(CC)nnnc1Nc1ccccc1
InChIInChI=1S/C21H27N5/c1-3-5-7-13-17(19-14-10-15-22-19)20-18(4-2)24-26-25-21(20)23-16-11-8-6-9-12-16/h6,8-12,14-15,17,22H,3-5,7,13H2,1-2H3,(H,23,24,25)
InChIKeyRQTLNCXVCFPCAM-UHFFFAOYSA-N
XLogP5.22
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-pyrrol-2-yl)octan-1-ol
CID 63749625
2-nonan-3-yl-1H-pyrrole
CID 139299557
(1S)-1-(1H-pyrrol-2-yl)hexan-1-amine;hydrochloride
CID 171221230
5-[1-(1H-pyrrol-2-yl)hexyl]-1H-pyrrole-2-carbaldehyde
CID 23628978
5-N,6-N-diphenyltetrazine-5,6-diamine
CID 166773388
2-heptan-3-yl-1H-pyrrole
CID 151647430
N-tridecan-6-ylaniline
CID 151143089
2-pentyl-1H-azonine
CID 174935963
(2S)-2-anilinooctan-1-ol
CID 135056963
6-(1H-pyrrol-2-ylmethyl)undecan-6-ol
CID 67818955
2-henicosyl-1H-pyrrole
CID 173176320
2-hexacosyl-1H-pyrrole
CID 173177329

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine?
The IUPAC name of 6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine (CID 175921277) is 6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine.
What is the SMILES notation for 6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine?
The canonical SMILES for 6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine is CCCCCC(c1ccc[nH]1)c1c(CC)nnnc1Nc1ccccc1.
What is the InChIKey of 6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine?
The InChIKey is RQTLNCXVCFPCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c1-3-5-7-13-17(19-14-10-15-22-19)20-18(4-2)24-26-25-21(20)23-16-11-8-6-9-12-16/h6,8-12,14-15,17,22H,3-5,7,13H2,1-2H3,(H,23,24,25).
What are the key properties of 6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine?
6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine has a molecular weight of 349.48 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-phenyl-5-[1-(1H-pyrrol-2-yl)hexyl]triazin-4-amine is sourced from PubChem (CID 175921277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).