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

C14H10F3N3OS — CID 170685554

IUPAC1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-d][1,2,4]triazine-4-thione
SMILESCOc1cc(C(F)(F)F)ccc1-c1n[nH]c(=S)n2cccc12
InChIInChI=1S/C14H10F3N3OS/c1-21-11-7-8(14(15,16)17)4-5-9(11)12-10-3-2-6-20(10)13(22)19-18-12/h2-7H,1H3,(H,19,22)
InChIKeySPRCXTXEFBBJKA-UHFFFAOYSA-N
MW325.32 g/mol
LogP4.09
Rot. Bonds2

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

1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-d][1,2,4]triazine-4-thione (PubChem CID 170685554) has the molecular formula C14H10F3N3OS and a molecular weight of 325.32 g/mol. Its IUPAC name is 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-d][1,2,4]triazine-4-thione.

Molecular Properties

Compound Name1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-d][1,2,4]triazine-4-thione
PubChem CID170685554
Molecular FormulaC14H10F3N3OS
Molecular Weight325.32 g/mol
Exact Mass325.05
IUPAC Name1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-d][1,2,4]triazine-4-thione
SMILESCOc1cc(C(F)(F)F)ccc1-c1n[nH]c(=S)n2cccc12
InChIInChI=1S/C14H10F3N3OS/c1-21-11-7-8(14(15,16)17)4-5-9(11)12-10-3-2-6-20(10)13(22)19-18-12/h2-7H,1H3,(H,19,22)
InChIKeySPRCXTXEFBBJKA-UHFFFAOYSA-N
XLogP4.09
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-d][1,2,4]triazine-4-thione?
The IUPAC name of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-d][1,2,4]triazine-4-thione (CID 170685554) is 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-d][1,2,4]triazine-4-thione.
What is the SMILES notation for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-d][1,2,4]triazine-4-thione?
The canonical SMILES for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-d][1,2,4]triazine-4-thione is COc1cc(C(F)(F)F)ccc1-c1n[nH]c(=S)n2cccc12.
What is the InChIKey of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-d][1,2,4]triazine-4-thione?
The InChIKey is SPRCXTXEFBBJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3OS/c1-21-11-7-8(14(15,16)17)4-5-9(11)12-10-3-2-6-20(10)13(22)19-18-12/h2-7H,1H3,(H,19,22).
What are the key properties of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-d][1,2,4]triazine-4-thione?
1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-d][1,2,4]triazine-4-thione has a molecular weight of 325.32 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3H-pyrrolo[1,2-d][1,2,4]triazine-4-thione is sourced from PubChem (CID 170685554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).