4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide

C9H12Cl2N6OS — CID 87557458

IUPAC4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(C(=O)Cn2nc(Cl)nc2Cl)CC1
InChIInChI=1S/C9H12Cl2N6OS/c10-7-13-8(11)17(14-7)5-6(18)15-1-3-16(4-2-15)9(12)19/h1-5H2,(H2,12,19)
InChIKeyJBZRGRWWGLFPRH-UHFFFAOYSA-N
MW323.21 g/mol
LogP-0.03
Rot. Bonds2

About 4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide

4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide (PubChem CID 87557458) has the molecular formula C9H12Cl2N6OS and a molecular weight of 323.21 g/mol. Its IUPAC name is 4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide
PubChem CID87557458
Molecular FormulaC9H12Cl2N6OS
Molecular Weight323.21 g/mol
Exact Mass322.02
IUPAC Name4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide
SMILESNC(=S)N1CCN(C(=O)Cn2nc(Cl)nc2Cl)CC1
InChIInChI=1S/C9H12Cl2N6OS/c10-7-13-8(11)17(14-7)5-6(18)15-1-3-16(4-2-15)9(12)19/h1-5H2,(H2,12,19)
InChIKeyJBZRGRWWGLFPRH-UHFFFAOYSA-N
XLogP-0.03
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 9420895
2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone
CID 648485
4-(3,3-dimethylbutanoyl)piperazine-1-carbothioamide
CID 59072038
1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide
CID 167866788
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 39891679
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone
CID 56528726
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 43445186
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
CID 59559568
4-(3-naphthalen-2-yloxypropanoyl)piperazine-1-carbothioamide
CID 4740345
4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide
CID 2050568
1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide;sulfane
CID 87569282
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-methylsulfanyl-1,2,4-triazol-1-yl)ethanone
CID 142843319

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide (CID 87557458) is 4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide is NC(=S)N1CCN(C(=O)Cn2nc(Cl)nc2Cl)CC1.
What is the InChIKey of 4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide?
The InChIKey is JBZRGRWWGLFPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N6OS/c10-7-13-8(11)17(14-7)5-6(18)15-1-3-16(4-2-15)9(12)19/h1-5H2,(H2,12,19).
What are the key properties of 4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide?
4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide has a molecular weight of 323.21 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide is sourced from PubChem (CID 87557458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).