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

C14H16F3N5S2 — CID 3598783

IUPAC5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole
SMILESCCCCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C
InChIInChI=1S/C14H16F3N5S2/c1-4-5-6-23-13-19-18-11(21(13)2)9-7-8-10(14(15,16)17)20-22(3)12(8)24-9/h7H,4-6H2,1-3H3
InChIKeyRVAPNDUMNSVSIW-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.34
Rot. Bonds5

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

5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole (PubChem CID 3598783) has the molecular formula C14H16F3N5S2 and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole.

Molecular Properties

Compound Name5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole
PubChem CID3598783
Molecular FormulaC14H16F3N5S2
Molecular Weight375.45 g/mol
Exact Mass375.08
IUPAC Name5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole
SMILESCCCCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C
InChIInChI=1S/C14H16F3N5S2/c1-4-5-6-23-13-19-18-11(21(13)2)9-7-8-10(14(15,16)17)20-22(3)12(8)24-9/h7H,4-6H2,1-3H3
InChIKeyRVAPNDUMNSVSIW-UHFFFAOYSA-N
XLogP4.34
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole?
The IUPAC name of 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole (CID 3598783) is 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole.
What is the SMILES notation for 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole?
The canonical SMILES for 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole is CCCCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C.
What is the InChIKey of 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole?
The InChIKey is RVAPNDUMNSVSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5S2/c1-4-5-6-23-13-19-18-11(21(13)2)9-7-8-10(14(15,16)17)20-22(3)12(8)24-9/h7H,4-6H2,1-3H3.
What are the key properties of 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole?
5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole has a molecular weight of 375.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole is sourced from PubChem (CID 3598783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).