5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine

C10H13N5 — CID 84671647

IUPAC5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine
SMILESCn1nc(N)nc1Cc1ccc(N)cc1
InChIInChI=1S/C10H13N5/c1-15-9(13-10(12)14-15)6-7-2-4-8(11)5-3-7/h2-5H,6,11H2,1H3,(H2,12,14)
InChIKeyGHEUXXXXIBBONJ-UHFFFAOYSA-N
MW203.25 g/mol
LogP0.57
Rot. Bonds2

About 5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine

5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine (PubChem CID 84671647) has the molecular formula C10H13N5 and a molecular weight of 203.25 g/mol. Its IUPAC name is 5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine
PubChem CID84671647
Molecular FormulaC10H13N5
Molecular Weight203.25 g/mol
Exact Mass203.12
IUPAC Name5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine
SMILESCn1nc(N)nc1Cc1ccc(N)cc1
InChIInChI=1S/C10H13N5/c1-15-9(13-10(12)14-15)6-7-2-4-8(11)5-3-7/h2-5H,6,11H2,1H3,(H2,12,14)
InChIKeyGHEUXXXXIBBONJ-UHFFFAOYSA-N
XLogP0.57
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine (CID 84671647) is 5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine is Cn1nc(N)nc1Cc1ccc(N)cc1.
What is the InChIKey of 5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine?
The InChIKey is GHEUXXXXIBBONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5/c1-15-9(13-10(12)14-15)6-7-2-4-8(11)5-3-7/h2-5H,6,11H2,1H3,(H2,12,14).
What are the key properties of 5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine?
5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine has a molecular weight of 203.25 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminophenyl)methyl]-1-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 84671647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).