2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C14H18N6OS — CID 1264139

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESNc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C14H18N6OS/c15-13-16-14(18-17-13)22-10-12(21)20-8-6-19(7-9-20)11-4-2-1-3-5-11/h1-5H,6-10H2,(H3,15,16,17,18)
InChIKeyAOYJILHCQKZGMN-UHFFFAOYSA-N
MW318.41 g/mol
LogP0.83
Rot. Bonds4

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 1264139) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID1264139
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESNc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C14H18N6OS/c15-13-16-14(18-17-13)22-10-12(21)20-8-6-19(7-9-20)11-4-2-1-3-5-11/h1-5H,6-10H2,(H3,15,16,17,18)
InChIKeyAOYJILHCQKZGMN-UHFFFAOYSA-N
XLogP0.83
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2364876
2-[(1-ethyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]-1-(4-phenylpiperazino)-1-ethanone
CID 2810020
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 4162755
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 16305823
2-(1-Methyl-1H-tetrazol-5-ylsulfanyl)-N-(2-piperidin-1-yl-phenyl)-acetamide
CID 652811
5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-4-phenyl-4H-1,2,4-triazol-3-amine
CID 980303
1-({[3-(Methylthio)-1,2,4-thiadiazol-5-yl]thio}acetyl)-4-phenylpiperazine
CID 1266194
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N',N'-diphenylacetohydrazide
CID 2395906
2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2425593
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4830862
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 2339825
2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3163865

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 1264139) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is AOYJILHCQKZGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS/c15-13-16-14(18-17-13)22-10-12(21)20-8-6-19(7-9-20)11-4-2-1-3-5-11/h1-5H,6-10H2,(H3,15,16,17,18).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 318.41 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1264139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).