1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone

C16H18N6O — CID 167986450

IUPAC1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2n[nH]c(-c3cc4ccccc4[nH]3)n2)CC1
InChIInChI=1S/C16H18N6O/c1-11(23)21-6-8-22(9-7-21)16-18-15(19-20-16)14-10-12-4-2-3-5-13(12)17-14/h2-5,10,17H,6-9H2,1H3,(H,18,19,20)
InChIKeyDMZJDYBADMSNRN-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.62
Rot. Bonds2

About 1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone

1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone (PubChem CID 167986450) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone
PubChem CID167986450
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2n[nH]c(-c3cc4ccccc4[nH]3)n2)CC1
InChIInChI=1S/C16H18N6O/c1-11(23)21-6-8-22(9-7-21)16-18-15(19-20-16)14-10-12-4-2-3-5-13(12)17-14/h2-5,10,17H,6-9H2,1H3,(H,18,19,20)
InChIKeyDMZJDYBADMSNRN-UHFFFAOYSA-N
XLogP1.62
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
3-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668224
3-[6-[2-(4-acetylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 135698385
2-(4-acetylpiperazin-1-yl)-4-phenyl-1H-pyrimidin-6-one
CID 136780047
2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1H-indole
CID 137234826
1-[4-(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 112934085
2-[4-(4-phenylpiperazin-1-yl)phenyl]-1H-indole
CID 163366166
1H-indol-2-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 134120748
1-[4-(3-methylquinolin-2-yl)piperazin-1-yl]ethanone
CID 110644990
1H-indol-2-yl-[4-(3-pyrrolidin-1-ylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 154835068
3-[5-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-2-yl]-1H-indazole-6-carboxylic acid
CID 141148126
4-(5-naphthalen-2-yl-1H-1,2,4-triazol-3-yl)-1,4-thiazinane 1,1-dioxide
CID 166235026

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone (CID 167986450) is 1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2n[nH]c(-c3cc4ccccc4[nH]3)n2)CC1.
What is the InChIKey of 1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone?
The InChIKey is DMZJDYBADMSNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-11(23)21-6-8-22(9-7-21)16-18-15(19-20-16)14-10-12-4-2-3-5-13(12)17-14/h2-5,10,17H,6-9H2,1H3,(H,18,19,20).
What are the key properties of 1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone?
1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone has a molecular weight of 310.36 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167986450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).