3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline

C14H15N5 — CID 65345377

IUPAC3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline
SMILESCc1cc(C)n2c(Cc3cccc(N)c3)nnc2n1
InChIInChI=1S/C14H15N5/c1-9-6-10(2)19-13(17-18-14(19)16-9)8-11-4-3-5-12(15)7-11/h3-7H,8,15H2,1-2H3
InChIKeyYYSRKROWAVCOGG-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.91
Rot. Bonds2

About 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline

3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline (PubChem CID 65345377) has the molecular formula C14H15N5 and a molecular weight of 253.31 g/mol. Its IUPAC name is 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline
PubChem CID65345377
Molecular FormulaC14H15N5
Molecular Weight253.31 g/mol
Exact Mass253.13
IUPAC Name3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline
SMILESCc1cc(C)n2c(Cc3cccc(N)c3)nnc2n1
InChIInChI=1S/C14H15N5/c1-9-6-10(2)19-13(17-18-14(19)16-9)8-11-4-3-5-12(15)7-11/h3-7H,8,15H2,1-2H3
InChIKeyYYSRKROWAVCOGG-UHFFFAOYSA-N
XLogP1.91
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.91
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

(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride
CID 82025953
3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline
CID 65345660
1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine
CID 79846479
N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 79258844
2-amino-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenol
CID 136712641
2-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]isoindole-1,3-dione;hydrochloride
CID 82593518
2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propan-2-amine
CID 61265141
4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol
CID 60837717
3-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CID 117141938
3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid
CID 105494292
N-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]cyclopropanamine
CID 54924590
3-[[3-[(3-aminophenyl)methyl]phenyl]methyl]aniline;3-[[3-[(4-aminophenyl)methyl]phenyl]methyl]aniline;3-[[4-[(3-aminophenyl)methyl]phenyl]methyl]aniline;3-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline;4-[[3-[(4-aminophenyl)methyl]phenyl]methyl]aniline;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
CID 159164219

Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline?
The IUPAC name of 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline (CID 65345377) is 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline.
What is the SMILES notation for 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline?
The canonical SMILES for 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline is Cc1cc(C)n2c(Cc3cccc(N)c3)nnc2n1.
What is the InChIKey of 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline?
The InChIKey is YYSRKROWAVCOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5/c1-9-6-10(2)19-13(17-18-14(19)16-9)8-11-4-3-5-12(15)7-11/h3-7H,8,15H2,1-2H3.
What are the key properties of 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline?
3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline has a molecular weight of 253.31 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]aniline is sourced from PubChem (CID 65345377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).