3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline

C13H16N4O — CID 106929503

IUPAC3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2ncn(COCC3CC3)n2)c1
InChIInChI=1S/C13H16N4O/c14-12-3-1-2-11(6-12)13-15-8-17(16-13)9-18-7-10-4-5-10/h1-3,6,8,10H,4-5,7,9,14H2
InChIKeyXDVIRIIQVZEBSV-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.91
Rot. Bonds5

About 3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline

3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 106929503) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
PubChem CID106929503
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2ncn(COCC3CC3)n2)c1
InChIInChI=1S/C13H16N4O/c14-12-3-1-2-11(6-12)13-15-8-17(16-13)9-18-7-10-4-5-10/h1-3,6,8,10H,4-5,7,9,14H2
InChIKeyXDVIRIIQVZEBSV-UHFFFAOYSA-N
XLogP1.91
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
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

3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline
CID 116521790
3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline
CID 107912170
3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline
CID 103033714
3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline
CID 113384275
3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline
CID 107912171
3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline
CID 114280236
3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol
CID 113384263
3-(cyclopropylmethoxymethoxy)aniline
CID 106928946
3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline
CID 103046557
4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
CID 102939598
2-(cyclopropylmethoxymethyl)triazol-4-amine
CID 165472803
1-ethyl-3-(3-ethylphenyl)-1,2,4-triazole
CID 70871357

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline (CID 106929503) is 3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline is Nc1cccc(-c2ncn(COCC3CC3)n2)c1.
What is the InChIKey of 3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is XDVIRIIQVZEBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c14-12-3-1-2-11(6-12)13-15-8-17(16-13)9-18-7-10-4-5-10/h1-3,6,8,10H,4-5,7,9,14H2.
What are the key properties of 3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline?
3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 244.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 106929503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).