5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline

C13H17N5 — CID 64576218

IUPAC5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline
SMILESCc1ccc(CN2CCn3cnnc3C2)cc1N
InChIInChI=1S/C13H17N5/c1-10-2-3-11(6-12(10)14)7-17-4-5-18-9-15-16-13(18)8-17/h2-3,6,9H,4-5,7-8,14H2,1H3
InChIKeyAIYKVDSICMNTLP-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.18
Rot. Bonds2

About 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline

5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline (PubChem CID 64576218) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline.

Molecular Properties

Compound Name5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline
PubChem CID64576218
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline
SMILESCc1ccc(CN2CCn3cnnc3C2)cc1N
InChIInChI=1S/C13H17N5/c1-10-2-3-11(6-12(10)14)7-17-4-5-18-9-15-16-13(18)8-17/h2-3,6,9H,4-5,7-8,14H2,1H3
InChIKeyAIYKVDSICMNTLP-UHFFFAOYSA-N
XLogP1.18
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]methanamine
CID 64575255
[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluorophenyl]methanamine
CID 107878502
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline
CID 112646195
5-bromo-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline
CID 79713501
3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)aniline
CID 64577277
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3-methylbenzonitrile
CID 114481225
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-(2,5-dimethylphenyl)ethanamine
CID 64575343
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-(4-methylphenyl)ethanamine
CID 64575346
[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluorophenyl]methanamine
CID 64574752
1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-2-one
CID 64577447
5-[(4-cyclopentylpiperazin-1-yl)methyl]-2-methylaniline
CID 62368313
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-methylaniline
CID 63621067

Frequently Asked Questions

What is the IUPAC name of 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline?
The IUPAC name of 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline (CID 64576218) is 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline.
What is the SMILES notation for 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline?
The canonical SMILES for 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline is Cc1ccc(CN2CCn3cnnc3C2)cc1N.
What is the InChIKey of 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline?
The InChIKey is AIYKVDSICMNTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-10-2-3-11(6-12(10)14)7-17-4-5-18-9-15-16-13(18)8-17/h2-3,6,9H,4-5,7-8,14H2,1H3.
What are the key properties of 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline?
5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline has a molecular weight of 243.31 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline is sourced from PubChem (CID 64576218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).