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

C10H13Cl2N5OS — CID 87559984

IUPAC1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide
SMILESNC(=S)C1CCN(C(=O)Cn2nc(Cl)nc2Cl)CC1
InChIInChI=1S/C10H13Cl2N5OS/c11-9-14-10(12)17(15-9)5-7(18)16-3-1-6(2-4-16)8(13)19/h6H,1-5H2,(H2,13,19)
InChIKeyQLPICFWIQTVCSX-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.11
Rot. Bonds3

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

1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide (PubChem CID 87559984) has the molecular formula C10H13Cl2N5OS and a molecular weight of 322.22 g/mol. Its IUPAC name is 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide
PubChem CID87559984
Molecular FormulaC10H13Cl2N5OS
Molecular Weight322.22 g/mol
Exact Mass321.02
IUPAC Name1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide
SMILESNC(=S)C1CCN(C(=O)Cn2nc(Cl)nc2Cl)CC1
InChIInChI=1S/C10H13Cl2N5OS/c11-9-14-10(12)17(15-9)5-7(18)16-3-1-6(2-4-16)8(13)19/h6H,1-5H2,(H2,13,19)
InChIKeyQLPICFWIQTVCSX-UHFFFAOYSA-N
XLogP1.11
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide?
The IUPAC name of 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide (CID 87559984) is 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide.
What is the SMILES notation for 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide?
The canonical SMILES for 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide is NC(=S)C1CCN(C(=O)Cn2nc(Cl)nc2Cl)CC1.
What is the InChIKey of 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide?
The InChIKey is QLPICFWIQTVCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2N5OS/c11-9-14-10(12)17(15-9)5-7(18)16-3-1-6(2-4-16)8(13)19/h6H,1-5H2,(H2,13,19).
What are the key properties of 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide?
1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide has a molecular weight of 322.22 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide is sourced from PubChem (CID 87559984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).