1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine

C16H23N5 — CID 50971775

IUPAC1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2n[nH]c(Cc3ccccc3)n2)CC1
InChIInChI=1S/C16H23N5/c1-2-20-8-10-21(11-9-20)13-16-17-15(18-19-16)12-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,17,18,19)
InChIKeyKNJBBSNQBXMAEJ-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.53
Rot. Bonds5

About 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine

1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine (PubChem CID 50971775) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine
PubChem CID50971775
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2n[nH]c(Cc3ccccc3)n2)CC1
InChIInChI=1S/C16H23N5/c1-2-20-8-10-21(11-9-20)13-16-17-15(18-19-16)12-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,17,18,19)
InChIKeyKNJBBSNQBXMAEJ-UHFFFAOYSA-N
XLogP1.53
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Amino-3,5-dibenzyl-1,2,4-triazole
CID 96265
3-benzyl-4H-1,2,4-triazole
CID 594447
3-(Phenylmethyl)-1H-1,2,4-triazol-5-amine
CID 1116697
4-Benzyl-1-[3-(5-methyl-2H-[1,2,4]triazol-3-ylsulfanyl)-propyl]-piperidine
CID 12045494
4-Benzyl-1-[2-(5-methyl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-piperidine
CID 44366109
3-[4-(2-phenylethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 13267633
3-[4-(3-phenylpropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 13267639
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-(2-phenylethyl)piperidin-4-amine
CID 118165293
5-Phenethyl-1H-(1,2,4)triazol-3-ylamine
CID 1089053
3-benzyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
CID 46941623
3-((3-fluorophenyl)methyl)-5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyrazine
CID 62586441
(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine hydrochloride
CID 47002533

Frequently Asked Questions

What is the IUPAC name of 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine?
The IUPAC name of 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine (CID 50971775) is 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine is CCN1CCN(Cc2n[nH]c(Cc3ccccc3)n2)CC1.
What is the InChIKey of 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine?
The InChIKey is KNJBBSNQBXMAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-2-20-8-10-21(11-9-20)13-16-17-15(18-19-16)12-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,17,18,19).
What are the key properties of 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine?
1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine has a molecular weight of 285.39 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-ethylpiperazine is sourced from PubChem (CID 50971775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).