2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline

C20H21F3N4S2 — CID 18176563

IUPAC2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESCn1c(SCCCN2CCc3ccc(C(F)(F)F)cc3C2)nnc1-c1ccsc1
InChIInChI=1S/C20H21F3N4S2/c1-26-18(15-6-10-28-13-15)24-25-19(26)29-9-2-7-27-8-5-14-3-4-17(20(21,22)23)11-16(14)12-27/h3-4,6,10-11,13H,2,5,7-9,12H2,1H3
InChIKeyZADZVLWBWVYUKA-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.10
Rot. Bonds6

About 2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline

2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 18176563) has the molecular formula C20H21F3N4S2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID18176563
Molecular FormulaC20H21F3N4S2
Molecular Weight438.54 g/mol
Exact Mass438.12
IUPAC Name2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESCn1c(SCCCN2CCc3ccc(C(F)(F)F)cc3C2)nnc1-c1ccsc1
InChIInChI=1S/C20H21F3N4S2/c1-26-18(15-6-10-28-13-15)24-25-19(26)29-9-2-7-27-8-5-14-3-4-17(20(21,22)23)11-16(14)12-27/h3-4,6,10-11,13H,2,5,7-9,12H2,1H3
InChIKeyZADZVLWBWVYUKA-UHFFFAOYSA-N
XLogP5.10
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (CID 18176563) is 2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is Cn1c(SCCCN2CCc3ccc(C(F)(F)F)cc3C2)nnc1-c1ccsc1.
What is the InChIKey of 2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZADZVLWBWVYUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4S2/c1-26-18(15-6-10-28-13-15)24-25-19(26)29-9-2-7-27-8-5-14-3-4-17(20(21,22)23)11-16(14)12-27/h3-4,6,10-11,13H,2,5,7-9,12H2,1H3.
What are the key properties of 2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 438.54 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 18176563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).