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

C13H16N4O — CID 82478547

IUPAC5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline
SMILESCOc1ccc(Cc2nc(C3CC3)n[nH]2)cc1N
InChIInChI=1S/C13H16N4O/c1-18-11-5-2-8(6-10(11)14)7-12-15-13(17-16-12)9-3-4-9/h2,5-6,9H,3-4,7,14H2,1H3,(H,15,16,17)
InChIKeyVRUPWWCWODTCRU-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.86
Rot. Bonds4

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

5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline (PubChem CID 82478547) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline
PubChem CID82478547
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline
SMILESCOc1ccc(Cc2nc(C3CC3)n[nH]2)cc1N
InChIInChI=1S/C13H16N4O/c1-18-11-5-2-8(6-10(11)14)7-12-15-13(17-16-12)9-3-4-9/h2,5-6,9H,3-4,7,14H2,1H3,(H,15,16,17)
InChIKeyVRUPWWCWODTCRU-UHFFFAOYSA-N
XLogP1.86
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 61338923
2-methoxy-5-[(5-methyl-1H-pyrazol-3-yl)methyl]aniline
CID 82471882
5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole
CID 61338319
[5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 82475276
3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 66487223
4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 82568364
5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione
CID 82476663
4-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]pyridine
CID 61338891
5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 50965994
[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79601139
3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568469
2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 82476204

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline?
The IUPAC name of 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline (CID 82478547) is 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline.
What is the SMILES notation for 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline?
The canonical SMILES for 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline is COc1ccc(Cc2nc(C3CC3)n[nH]2)cc1N.
What is the InChIKey of 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline?
The InChIKey is VRUPWWCWODTCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-18-11-5-2-8(6-10(11)14)7-12-15-13(17-16-12)9-3-4-9/h2,5-6,9H,3-4,7,14H2,1H3,(H,15,16,17).
What are the key properties of 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline?
5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline has a molecular weight of 244.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-methoxyaniline is sourced from PubChem (CID 82478547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).