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

C13H13N5O — CID 115411712

IUPAC4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
SMILESCOc1ccc(N)c(-c2nnc3cc(C)ncn23)c1
InChIInChI=1S/C13H13N5O/c1-8-5-12-16-17-13(18(12)7-15-8)10-6-9(19-2)3-4-11(10)14/h3-7H,14H2,1-2H3
InChIKeyANUFGBSWZYDYHO-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.69
Rot. Bonds2

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

4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline (PubChem CID 115411712) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline.

Molecular Properties

Compound Name4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
PubChem CID115411712
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
SMILESCOc1ccc(N)c(-c2nnc3cc(C)ncn23)c1
InChIInChI=1S/C13H13N5O/c1-8-5-12-16-17-13(18(12)7-15-8)10-6-9(19-2)3-4-11(10)14/h3-7H,14H2,1-2H3
InChIKeyANUFGBSWZYDYHO-UHFFFAOYSA-N
XLogP1.69
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol
CID 136980094
2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)pyridin-3-amine
CID 113447833
2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline
CID 113305107
4-methoxy-2-(4-phenyl-1,2,4-triazol-3-yl)aniline
CID 115412400
5-methoxy-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline
CID 113305042
2-(1-cyclopropyltetrazol-5-yl)-4-methoxyaniline
CID 61376569
4-methyl-5-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-1,3-thiazol-2-amine
CID 62793660
[4-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-2-pyridinyl]methanamine
CID 114324856
3,6-dimethyl-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)benzoic acid
CID 103431018
7-methoxy-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117143138
4-methoxy-2-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline
CID 61464186
2-(1-cyclohexyltetrazol-5-yl)-4-methoxyaniline
CID 61376382

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The IUPAC name of 4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline (CID 115411712) is 4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline.
What is the SMILES notation for 4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The canonical SMILES for 4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline is COc1ccc(N)c(-c2nnc3cc(C)ncn23)c1.
What is the InChIKey of 4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
The InChIKey is ANUFGBSWZYDYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-8-5-12-16-17-13(18(12)7-15-8)10-6-9(19-2)3-4-11(10)14/h3-7H,14H2,1-2H3.
What are the key properties of 4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline?
4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline has a molecular weight of 255.28 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline is sourced from PubChem (CID 115411712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).