1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide

C10H7ClF3N5S — CID 103596102

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide
SMILESNC(=S)c1cn(Cc2ncc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C10H7ClF3N5S/c11-6-1-5(10(12,13)14)2-16-7(6)3-19-4-8(9(15)20)17-18-19/h1-2,4H,3H2,(H2,15,20)
InChIKeyQYCHYFOTULXDAM-UHFFFAOYSA-N
MW321.72 g/mol
LogP2.03
Rot. Bonds3

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide (PubChem CID 103596102) has the molecular formula C10H7ClF3N5S and a molecular weight of 321.72 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide
PubChem CID103596102
Molecular FormulaC10H7ClF3N5S
Molecular Weight321.72 g/mol
Exact Mass321.01
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide
SMILESNC(=S)c1cn(Cc2ncc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C10H7ClF3N5S/c11-6-1-5(10(12,13)14)2-16-7(6)3-19-4-8(9(15)20)17-18-19/h1-2,4H,3H2,(H2,15,20)
InChIKeyQYCHYFOTULXDAM-UHFFFAOYSA-N
XLogP2.03
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide (CID 103596102) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide is NC(=S)c1cn(Cc2ncc(C(F)(F)F)cc2Cl)nn1.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide?
The InChIKey is QYCHYFOTULXDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N5S/c11-6-1-5(10(12,13)14)2-16-7(6)3-19-4-8(9(15)20)17-18-19/h1-2,4H,3H2,(H2,15,20).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide has a molecular weight of 321.72 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carbothioamide is sourced from PubChem (CID 103596102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).