5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole

C16H19N5 — CID 56701302

IUPAC5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole
SMILESCCC(c1n[nH]c(CCc2ccccc2)n1)n1cccn1
InChIInChI=1S/C16H19N5/c1-2-14(21-12-6-11-17-21)16-18-15(19-20-16)10-9-13-7-4-3-5-8-13/h3-8,11-12,14H,2,9-10H2,1H3,(H,18,19,20)
InChIKeyKBLSZVRMSVSVMJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.79
Rot. Bonds6

About 5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole

5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole (PubChem CID 56701302) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole
PubChem CID56701302
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole
SMILESCCC(c1n[nH]c(CCc2ccccc2)n1)n1cccn1
InChIInChI=1S/C16H19N5/c1-2-14(21-12-6-11-17-21)16-18-15(19-20-16)10-9-13-7-4-3-5-8-13/h3-8,11-12,14H,2,9-10H2,1H3,(H,18,19,20)
InChIKeyKBLSZVRMSVSVMJ-UHFFFAOYSA-N
XLogP2.79
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)-1-methyl-1H-pyrazol-5-ylamine
CID 1481702
N-[(1-benzylimidazol-2-yl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 53623178
3-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole
CID 145966280
US11352339, Example 109
CID 130454398
2-(4-ethyl-1,2,4-triazol-3-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 46988074
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-(2-methyl-1H-imidazol-5-yl)methanamine
CID 46992727
1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 46999657
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine
CID 50964563
1-[(1-ethylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine
CID 53192109
1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 53192111
1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine
CID 53192334
1-[(1-ethylpyrazol-4-yl)methyl]-4-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine
CID 53192335

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole (CID 56701302) is 5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole is CCC(c1n[nH]c(CCc2ccccc2)n1)n1cccn1.
What is the InChIKey of 5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole?
The InChIKey is KBLSZVRMSVSVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-2-14(21-12-6-11-17-21)16-18-15(19-20-16)10-9-13-7-4-3-5-8-13/h3-8,11-12,14H,2,9-10H2,1H3,(H,18,19,20).
What are the key properties of 5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole?
5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole has a molecular weight of 281.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-3-(1-pyrazol-1-ylpropyl)-1H-1,2,4-triazole is sourced from PubChem (CID 56701302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).