1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide

C11H9F3N4OS — CID 62949802

IUPAC1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C11H9F3N4OS/c12-11(13,14)19-8-3-1-7(2-4-8)5-18-6-16-10(17-18)9(15)20/h1-4,6H,5H2,(H2,15,20)
InChIKeyGKJQCFJGNSQHQR-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.86
Rot. Bonds4

About 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide

1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide (PubChem CID 62949802) has the molecular formula C11H9F3N4OS and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide
PubChem CID62949802
Molecular FormulaC11H9F3N4OS
Molecular Weight302.28 g/mol
Exact Mass302.04
IUPAC Name1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C11H9F3N4OS/c12-11(13,14)19-8-3-1-7(2-4-8)5-18-6-16-10(17-18)9(15)20/h1-4,6H,5H2,(H2,15,20)
InChIKeyGKJQCFJGNSQHQR-UHFFFAOYSA-N
XLogP1.86
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.86
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

1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carboxylic acid
CID 164835673
1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62949986
1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950166
4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid
CID 107344309
2-methylsulfonyl-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole
CID 175147349
1-(2,2-difluoroethyl)-1,2,4-triazole-3-carbothioamide
CID 62951450
1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950000
1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 102878770
1-[[4-(trifluoromethoxy)phenyl]methyl]azetidin-3-ol
CID 55169790
2-[1-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethanamine
CID 79982620
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide
CID 55153724

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide (CID 62949802) is 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(Cc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide?
The InChIKey is GKJQCFJGNSQHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4OS/c12-11(13,14)19-8-3-1-7(2-4-8)5-18-6-16-10(17-18)9(15)20/h1-4,6H,5H2,(H2,15,20).
What are the key properties of 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide?
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide has a molecular weight of 302.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 62949802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).