2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline

C13H16N4O — CID 113305107

IUPAC2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline
SMILESCOc1ccc(N)c(-c2nnc(C)n2C2CC2)c1
InChIInChI=1S/C13H16N4O/c1-8-15-16-13(17(8)9-3-4-9)11-7-10(18-2)5-6-12(11)14/h5-7,9H,3-4,14H2,1-2H3
InChIKeyGVBYDNQTNSIBGV-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.18
Rot. Bonds3

About 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline

2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline (PubChem CID 113305107) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline.

Molecular Properties

Compound Name2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline
PubChem CID113305107
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline
SMILESCOc1ccc(N)c(-c2nnc(C)n2C2CC2)c1
InChIInChI=1S/C13H16N4O/c1-8-15-16-13(17(8)9-3-4-9)11-7-10(18-2)5-6-12(11)14/h5-7,9H,3-4,14H2,1-2H3
InChIKeyGVBYDNQTNSIBGV-UHFFFAOYSA-N
XLogP2.18
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.18
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

2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methylaniline
CID 61378609
2-(1-cyclopropyltetrazol-5-yl)-4-methoxyaniline
CID 61376569
2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-4-methylaniline
CID 61362386
5-bromo-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline
CID 61377446
2-(1-cycloheptyltetrazol-5-yl)-4-methoxyaniline
CID 61354470
2-(1-cyclohexyltetrazol-5-yl)-4-methoxyaniline
CID 61376382
4-methoxy-2-[1-(oxolan-3-yl)tetrazol-5-yl]aniline
CID 80714836
2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline
CID 61378021
4-methoxy-2-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 115411712
[4-cyclopropyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-3-yl]methanol
CID 102885831
4-methoxy-2-(4-phenyl-1,2,4-triazol-3-yl)aniline
CID 115412400
3-cyclopropyl-5-(3,5-dimethoxyphenyl)-2-methylimidazol-4-amine
CID 62224312

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline?
The IUPAC name of 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline (CID 113305107) is 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline.
What is the SMILES notation for 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline?
The canonical SMILES for 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline is COc1ccc(N)c(-c2nnc(C)n2C2CC2)c1.
What is the InChIKey of 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline?
The InChIKey is GVBYDNQTNSIBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-8-15-16-13(17(8)9-3-4-9)11-7-10(18-2)5-6-12(11)14/h5-7,9H,3-4,14H2,1-2H3.
What are the key properties of 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline?
2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline has a molecular weight of 244.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-methoxyaniline is sourced from PubChem (CID 113305107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).