N-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine

C18H21N5 — CID 50951240

IUPACN-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine
SMILESCN(Cc1ccncc1)Cc1nc(CCc2ccccc2)n[nH]1
InChIInChI=1S/C18H21N5/c1-23(13-16-9-11-19-12-10-16)14-18-20-17(21-22-18)8-7-15-5-3-2-4-6-15/h2-6,9-12H,7-8,13-14H2,1H3,(H,20,21,22)
InChIKeySEMVHPYNIPLAFL-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.62
Rot. Bonds7

About N-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine

N-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine (PubChem CID 50951240) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is N-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine.

Molecular Properties

Compound NameN-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine
PubChem CID50951240
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC NameN-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine
SMILESCN(Cc1ccncc1)Cc1nc(CCc2ccccc2)n[nH]1
InChIInChI=1S/C18H21N5/c1-23(13-16-9-11-19-12-10-16)14-18-20-17(21-22-18)8-7-15-5-3-2-4-6-15/h2-6,9-12H,7-8,13-14H2,1H3,(H,20,21,22)
InChIKeySEMVHPYNIPLAFL-UHFFFAOYSA-N
XLogP2.62
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine?
The IUPAC name of N-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine (CID 50951240) is N-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine.
What is the SMILES notation for N-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine?
The canonical SMILES for N-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine is CN(Cc1ccncc1)Cc1nc(CCc2ccccc2)n[nH]1.
What is the InChIKey of N-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine?
The InChIKey is SEMVHPYNIPLAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-23(13-16-9-11-19-12-10-16)14-18-20-17(21-22-18)8-7-15-5-3-2-4-6-15/h2-6,9-12H,7-8,13-14H2,1H3,(H,20,21,22).
What are the key properties of N-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine?
N-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine has a molecular weight of 307.40 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]-1-pyridin-4-ylmethanamine is sourced from PubChem (CID 50951240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).