1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole

C13H12F3N5S2 — CID 3716917

IUPAC1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole
SMILESC=CCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C
InChIInChI=1S/C13H12F3N5S2/c1-4-5-22-12-18-17-10(20(12)2)8-6-7-9(13(14,15)16)19-21(3)11(7)23-8/h4,6H,1,5H2,2-3H3
InChIKeyKSLXVWYPTSZVGP-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.73
Rot. Bonds4

About 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole

1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole (PubChem CID 3716917) has the molecular formula C13H12F3N5S2 and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole.

Molecular Properties

Compound Name1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole
PubChem CID3716917
Molecular FormulaC13H12F3N5S2
Molecular Weight359.40 g/mol
Exact Mass359.05
IUPAC Name1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole
SMILESC=CCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C
InChIInChI=1S/C13H12F3N5S2/c1-4-5-22-12-18-17-10(20(12)2)8-6-7-9(13(14,15)16)19-21(3)11(7)23-8/h4,6H,1,5H2,2-3H3
InChIKeyKSLXVWYPTSZVGP-UHFFFAOYSA-N
XLogP3.73
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole?
The IUPAC name of 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole (CID 3716917) is 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole.
What is the SMILES notation for 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole?
The canonical SMILES for 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole is C=CCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C.
What is the InChIKey of 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole?
The InChIKey is KSLXVWYPTSZVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5S2/c1-4-5-22-12-18-17-10(20(12)2)8-6-7-9(13(14,15)16)19-21(3)11(7)23-8/h4,6H,1,5H2,2-3H3.
What are the key properties of 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole?
1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole has a molecular weight of 359.40 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole is sourced from PubChem (CID 3716917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).