4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline

C13H17N5 — CID 90103594

IUPAC4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline
SMILESCc1nnc2n1CCN(Cc1ccc(N)cc1)C2
InChIInChI=1S/C13H17N5/c1-10-15-16-13-9-17(6-7-18(10)13)8-11-2-4-12(14)5-3-11/h2-5H,6-9,14H2,1H3
InChIKeyYUGFIFMBOUEPOQ-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.18
Rot. Bonds2

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

4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline (PubChem CID 90103594) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline
PubChem CID90103594
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline
SMILESCc1nnc2n1CCN(Cc1ccc(N)cc1)C2
InChIInChI=1S/C13H17N5/c1-10-15-16-13-9-17(6-7-18(10)13)8-11-2-4-12(14)5-3-11/h2-5H,6-9,14H2,1H3
InChIKeyYUGFIFMBOUEPOQ-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-ethyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 67522973
7-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 163356134
7-benzyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 90906313
4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 21331844
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
4-[(4-fluoropiperidin-1-yl)methyl]aniline
CID 68980822
5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-methylaniline
CID 64576218
4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
CID 82364120
(3R,5S)-5-[7-[(4-ethylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
CID 154582068
7-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 123633491
4-[(3-piperidin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]benzonitrile
CID 134790336
[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]methanamine
CID 64575255

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline?
The IUPAC name of 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline (CID 90103594) is 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline.
What is the SMILES notation for 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline?
The canonical SMILES for 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline is Cc1nnc2n1CCN(Cc1ccc(N)cc1)C2.
What is the InChIKey of 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline?
The InChIKey is YUGFIFMBOUEPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-10-15-16-13-9-17(6-7-18(10)13)8-11-2-4-12(14)5-3-11/h2-5H,6-9,14H2,1H3.
What are the key properties of 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline?
4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline 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 4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]aniline is sourced from PubChem (CID 90103594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).