N-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine

C13H14N4S — CID 67076269

IUPACN-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine
SMILESCN(CCc1cccs1)n1nnc2ccccc21
InChIInChI=1S/C13H14N4S/c1-16(9-8-11-5-4-10-18-11)17-13-7-3-2-6-12(13)14-15-17/h2-7,10H,8-9H2,1H3
InChIKeyPZHGIVBIIRWGAF-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.30
Rot. Bonds4

About N-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine

N-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine (PubChem CID 67076269) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is N-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine.

Molecular Properties

Compound NameN-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine
PubChem CID67076269
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC NameN-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine
SMILESCN(CCc1cccs1)n1nnc2ccccc21
InChIInChI=1S/C13H14N4S/c1-16(9-8-11-5-4-10-18-11)17-13-7-3-2-6-12(13)14-15-17/h2-7,10H,8-9H2,1H3
InChIKeyPZHGIVBIIRWGAF-UHFFFAOYSA-N
XLogP2.30
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine?
The IUPAC name of N-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine (CID 67076269) is N-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine.
What is the SMILES notation for N-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine?
The canonical SMILES for N-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine is CN(CCc1cccs1)n1nnc2ccccc21.
What is the InChIKey of N-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine?
The InChIKey is PZHGIVBIIRWGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-16(9-8-11-5-4-10-18-11)17-13-7-3-2-6-12(13)14-15-17/h2-7,10H,8-9H2,1H3.
What are the key properties of N-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine?
N-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine has a molecular weight of 258.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-thiophen-2-ylethyl)benzotriazol-1-amine is sourced from PubChem (CID 67076269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).