N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine

C16H22N4 — CID 66395271

IUPACN-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ncnn1CC1Cc2ccccc21
InChIInChI=1S/C16H22N4/c1-12(2)8-17-9-16-18-11-19-20(16)10-14-7-13-5-3-4-6-15(13)14/h3-6,11-12,14,17H,7-10H2,1-2H3
InChIKeyBMQPAMVRRPBEDU-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.36
Rot. Bonds6

About N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine

N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 66395271) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID66395271
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC NameN-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ncnn1CC1Cc2ccccc21
InChIInChI=1S/C16H22N4/c1-12(2)8-17-9-16-18-11-19-20(16)10-14-7-13-5-3-4-6-15(13)14/h3-6,11-12,14,17H,7-10H2,1-2H3
InChIKeyBMQPAMVRRPBEDU-UHFFFAOYSA-N
XLogP2.36
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine (CID 66395271) is N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ncnn1CC1Cc2ccccc21.
What is the InChIKey of N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is BMQPAMVRRPBEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-12(2)8-17-9-16-18-11-19-20(16)10-14-7-13-5-3-4-6-15(13)14/h3-6,11-12,14,17H,7-10H2,1-2H3.
What are the key properties of N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 270.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66395271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).