[2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine

C11H14N4 — CID 81317863

IUPAC[2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine
SMILESCn1cnnc1Cc1ccccc1CN
InChIInChI=1S/C11H14N4/c1-15-8-13-14-11(15)6-9-4-2-3-5-10(9)7-12/h2-5,8H,6-7,12H2,1H3
InChIKeyQPUQDODDDXUVSB-UHFFFAOYSA-N
MW202.26 g/mol
LogP0.86
Rot. Bonds3

About [2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine

[2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine (PubChem CID 81317863) has the molecular formula C11H14N4 and a molecular weight of 202.26 g/mol. Its IUPAC name is [2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine
PubChem CID81317863
Molecular FormulaC11H14N4
Molecular Weight202.26 g/mol
Exact Mass202.12
IUPAC Name[2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine
SMILESCn1cnnc1Cc1ccccc1CN
InChIInChI=1S/C11H14N4/c1-15-8-13-14-11(15)6-9-4-2-3-5-10(9)7-12/h2-5,8H,6-7,12H2,1H3
InChIKeyQPUQDODDDXUVSB-UHFFFAOYSA-N
XLogP0.86
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine?
The IUPAC name of [2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine (CID 81317863) is [2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine.
What is the SMILES notation for [2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine?
The canonical SMILES for [2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine is Cn1cnnc1Cc1ccccc1CN.
What is the InChIKey of [2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine?
The InChIKey is QPUQDODDDXUVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4/c1-15-8-13-14-11(15)6-9-4-2-3-5-10(9)7-12/h2-5,8H,6-7,12H2,1H3.
What are the key properties of [2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine?
[2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine has a molecular weight of 202.26 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine is sourced from PubChem (CID 81317863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).