N-methyl-1-(5-methylbenzotriazol-2-yl)methanamine

C9H12N4 — CID 70067388

IUPACN-methyl-1-(5-methylbenzotriazol-2-yl)methanamine
SMILESCNCn1nc2ccc(C)cc2n1
InChIInChI=1S/C9H12N4/c1-7-3-4-8-9(5-7)12-13(11-8)6-10-2/h3-5,10H,6H2,1-2H3
InChIKeyYFPOEOIQLJJHLE-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.92
Rot. Bonds2

About N-methyl-1-(5-methylbenzotriazol-2-yl)methanamine

N-methyl-1-(5-methylbenzotriazol-2-yl)methanamine (PubChem CID 70067388) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is N-methyl-1-(5-methylbenzotriazol-2-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(5-methylbenzotriazol-2-yl)methanamine
PubChem CID70067388
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC NameN-methyl-1-(5-methylbenzotriazol-2-yl)methanamine
SMILESCNCn1nc2ccc(C)cc2n1
InChIInChI=1S/C9H12N4/c1-7-3-4-8-9(5-7)12-13(11-8)6-10-2/h3-5,10H,6H2,1-2H3
InChIKeyYFPOEOIQLJJHLE-UHFFFAOYSA-N
XLogP0.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(5-methylbenzotriazol-2-yl)methanamine?
The IUPAC name of N-methyl-1-(5-methylbenzotriazol-2-yl)methanamine (CID 70067388) is N-methyl-1-(5-methylbenzotriazol-2-yl)methanamine.
What is the SMILES notation for N-methyl-1-(5-methylbenzotriazol-2-yl)methanamine?
The canonical SMILES for N-methyl-1-(5-methylbenzotriazol-2-yl)methanamine is CNCn1nc2ccc(C)cc2n1.
What is the InChIKey of N-methyl-1-(5-methylbenzotriazol-2-yl)methanamine?
The InChIKey is YFPOEOIQLJJHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-7-3-4-8-9(5-7)12-13(11-8)6-10-2/h3-5,10H,6H2,1-2H3.
What are the key properties of N-methyl-1-(5-methylbenzotriazol-2-yl)methanamine?
N-methyl-1-(5-methylbenzotriazol-2-yl)methanamine has a molecular weight of 176.22 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(5-methylbenzotriazol-2-yl)methanamine is sourced from PubChem (CID 70067388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).