1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione

C13H9F3N4OS — CID 171852414

IUPAC1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione
SMILESCOc1cc(C(F)(F)F)ccc1-c1n[nH]c(=S)n2cncc12
InChIInChI=1S/C13H9F3N4OS/c1-21-10-4-7(13(14,15)16)2-3-8(10)11-9-5-17-6-20(9)12(22)19-18-11/h2-6H,1H3,(H,19,22)
InChIKeyBLEJILWLLWYPTI-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.48
Rot. Bonds2

About 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione

1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione (PubChem CID 171852414) has the molecular formula C13H9F3N4OS and a molecular weight of 326.30 g/mol. Its IUPAC name is 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione.

Molecular Properties

Compound Name1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione
PubChem CID171852414
Molecular FormulaC13H9F3N4OS
Molecular Weight326.30 g/mol
Exact Mass326.04
IUPAC Name1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione
SMILESCOc1cc(C(F)(F)F)ccc1-c1n[nH]c(=S)n2cncc12
InChIInChI=1S/C13H9F3N4OS/c1-21-10-4-7(13(14,15)16)2-3-8(10)11-9-5-17-6-20(9)12(22)19-18-11/h2-6H,1H3,(H,19,22)
InChIKeyBLEJILWLLWYPTI-UHFFFAOYSA-N
XLogP3.48
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.48
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-[2-Methoxy-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 20199037
2-[2-Methoxy-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
CID 20199071
1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea
CID 20752998
1-(4-methoxyphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea
CID 50898359
1-[[7-(Isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea
CID 73704396
1-(4-Methoxyphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methylideneamino]thiourea
CID 75575871
2-[3-(fluoromethoxy)phenyl]-N-methyl-7,8-dihydroimidazo[1,2-a]pyrimidin-7-amine
CID 137211863
N-fluoro-5-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-imidazo[1,2-b]pyridazin-6-amine
CID 155110984
4-(4-Ethyl-2-methoxyphenyl)-1-methyl-2-(trifluoromethyl)imidazole
CID 156675361
[3-Methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine
CID 165135177
[2-Methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine
CID 170093494
1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-d][1,2,4]triazine-4-thione
CID 170685554

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione?
The IUPAC name of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione (CID 171852414) is 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione.
What is the SMILES notation for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione?
The canonical SMILES for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione is COc1cc(C(F)(F)F)ccc1-c1n[nH]c(=S)n2cncc12.
What is the InChIKey of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione?
The InChIKey is BLEJILWLLWYPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4OS/c1-21-10-4-7(13(14,15)16)2-3-8(10)11-9-5-17-6-20(9)12(22)19-18-11/h2-6H,1H3,(H,19,22).
What are the key properties of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione?
1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione has a molecular weight of 326.30 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-imidazo[1,5-d][1,2,4]triazine-4-thione is sourced from PubChem (CID 171852414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).