N-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide

C14H13FN6S — CID 87912838

IUPACN-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide
SMILESCC(=S)NC(c1ccc(-n2cccn2)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C14H13FN6S/c1-9(22)18-14(12-8-16-20-19-12)10-3-4-13(11(15)7-10)21-6-2-5-17-21/h2-8,14H,1H3,(H,18,22)(H,16,19,20)
InChIKeyNSLGAKYXXPTYBN-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.16
Rot. Bonds4

About N-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide

N-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide (PubChem CID 87912838) has the molecular formula C14H13FN6S and a molecular weight of 316.37 g/mol. Its IUPAC name is N-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide
PubChem CID87912838
Molecular FormulaC14H13FN6S
Molecular Weight316.37 g/mol
Exact Mass316.09
IUPAC NameN-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide
SMILESCC(=S)NC(c1ccc(-n2cccn2)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C14H13FN6S/c1-9(22)18-14(12-8-16-20-19-12)10-3-4-13(11(15)7-10)21-6-2-5-17-21/h2-8,14H,1H3,(H,18,22)(H,16,19,20)
InChIKeyNSLGAKYXXPTYBN-UHFFFAOYSA-N
XLogP2.16
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
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 N-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide?
The IUPAC name of N-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide (CID 87912838) is N-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide.
What is the SMILES notation for N-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide?
The canonical SMILES for N-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide is CC(=S)NC(c1ccc(-n2cccn2)c(F)c1)c1cn[nH]n1.
What is the InChIKey of N-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide?
The InChIKey is NSLGAKYXXPTYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN6S/c1-9(22)18-14(12-8-16-20-19-12)10-3-4-13(11(15)7-10)21-6-2-5-17-21/h2-8,14H,1H3,(H,18,22)(H,16,19,20).
What are the key properties of N-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide?
N-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide has a molecular weight of 316.37 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-pyrazol-1-ylphenyl)-(2H-triazol-4-yl)methyl]ethanethioamide is sourced from PubChem (CID 87912838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).