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

C13H13N5 — CID 62042814

IUPAC4-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline
SMILESCc1cc2nnc(Cc3ccc(N)cc3)n2cn1
InChIInChI=1S/C13H13N5/c1-9-6-12-16-17-13(18(12)8-15-9)7-10-2-4-11(14)5-3-10/h2-6,8H,7,14H2,1H3
InChIKeyNYHLAISTHLVEOQ-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.61
Rot. Bonds2

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

4-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline (PubChem CID 62042814) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 4-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline
PubChem CID62042814
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name4-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline
SMILESCc1cc2nnc(Cc3ccc(N)cc3)n2cn1
InChIInChI=1S/C13H13N5/c1-9-6-12-16-17-13(18(12)8-15-9)7-10-2-4-11(14)5-3-10/h2-6,8H,7,14H2,1H3
InChIKeyNYHLAISTHLVEOQ-UHFFFAOYSA-N
XLogP1.61
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.61
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

2-[2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)ethyl]aniline
CID 107273695
7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43327082
4-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline
CID 65349371
2-[3-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenyl]ethanamine
CID 63795658
7-methyl-3-(piperidin-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 79609021
2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methylsulfanyl]acetic acid
CID 104571084
3-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-N-propan-2-ylpropan-1-amine
CID 62041739
3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-amine
CID 117144561
3-[(4-fluorophenyl)methyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 82058990
3-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 62539041
7-chloro-3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117144572
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline?
The IUPAC name of 4-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline (CID 62042814) is 4-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline.
What is the SMILES notation for 4-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline?
The canonical SMILES for 4-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline is Cc1cc2nnc(Cc3ccc(N)cc3)n2cn1.
What is the InChIKey of 4-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline?
The InChIKey is NYHLAISTHLVEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c1-9-6-12-16-17-13(18(12)8-15-9)7-10-2-4-11(14)5-3-10/h2-6,8H,7,14H2,1H3.
What are the key properties of 4-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline?
4-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline has a molecular weight of 239.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline is sourced from PubChem (CID 62042814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).