3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine

C11H15N5O — CID 113392706

IUPAC3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine
SMILESCOc1cccc(NCCc2ncn[nH]2)c1N
InChIInChI=1S/C11H15N5O/c1-17-9-4-2-3-8(11(9)12)13-6-5-10-14-7-15-16-10/h2-4,7,13H,5-6,12H2,1H3,(H,14,15,16)
InChIKeyBSEXNGUIVFWSFT-UHFFFAOYSA-N
MW233.28 g/mol
LogP1.05
Rot. Bonds5

About 3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine

3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine (PubChem CID 113392706) has the molecular formula C11H15N5O and a molecular weight of 233.28 g/mol. Its IUPAC name is 3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine
PubChem CID113392706
Molecular FormulaC11H15N5O
Molecular Weight233.28 g/mol
Exact Mass233.13
IUPAC Name3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine
SMILESCOc1cccc(NCCc2ncn[nH]2)c1N
InChIInChI=1S/C11H15N5O/c1-17-9-4-2-3-8(11(9)12)13-6-5-10-14-7-15-16-10/h2-4,7,13H,5-6,12H2,1H3,(H,14,15,16)
InChIKeyBSEXNGUIVFWSFT-UHFFFAOYSA-N
XLogP1.05
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259906
2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide
CID 107116378
2-amino-6-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 81420398
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 61360611
5-methoxy-2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-4-amine
CID 106660544
2-(2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64545846
3-methoxy-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 113392755
4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-4,8-diamine
CID 83060979
1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529656
2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64530073
2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 64529869
3-methoxy-1-N-(2-pyrazol-1-ylethyl)benzene-1,2-diamine
CID 113392574

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine (CID 113392706) is 3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine is COc1cccc(NCCc2ncn[nH]2)c1N.
What is the InChIKey of 3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine?
The InChIKey is BSEXNGUIVFWSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-17-9-4-2-3-8(11(9)12)13-6-5-10-14-7-15-16-10/h2-4,7,13H,5-6,12H2,1H3,(H,14,15,16).
What are the key properties of 3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine?
3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine has a molecular weight of 233.28 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 113392706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).