3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole

C19H14ClF3N4S — CID 135558130

IUPAC3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
SMILESFC(F)(F)CCSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClF3N4S/c20-12-5-7-13(8-6-12)27-17(15-11-24-16-4-2-1-3-14(15)16)25-26-18(27)28-10-9-19(21,22)23/h1-8,11,24H,9-10H2
InChIKeyXTCBLCBUTMZXHH-UHFFFAOYSA-N
MW422.86 g/mol
LogP6.11
Rot. Bonds5

About 3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole

3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 135558130) has the molecular formula C19H14ClF3N4S and a molecular weight of 422.86 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
PubChem CID135558130
Molecular FormulaC19H14ClF3N4S
Molecular Weight422.86 g/mol
Exact Mass422.06
IUPAC Name3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
SMILESFC(F)(F)CCSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClF3N4S/c20-12-5-7-13(8-6-12)27-17(15-11-24-16-4-2-1-3-14(15)16)25-26-18(27)28-10-9-19(21,22)23/h1-8,11,24H,9-10H2
InChIKeyXTCBLCBUTMZXHH-UHFFFAOYSA-N
XLogP6.11
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.86
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole with MolForge

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Related Compounds

2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 135710288
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 135710263
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 135710295
2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxyacetamide
CID 135731941
2-[(1R)-1-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 136773617
(3R,5R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 135881978
(3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 136919145
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 135585115
(2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 136877515
2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 4570318
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 135893405
N-(5-chloro-2-methoxyphenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3615849

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole (CID 135558130) is 3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole is FC(F)(F)CCSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is XTCBLCBUTMZXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4S/c20-12-5-7-13(8-6-12)27-17(15-11-24-16-4-2-1-3-14(15)16)25-26-18(27)28-10-9-19(21,22)23/h1-8,11,24H,9-10H2.
What are the key properties of 3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 422.86 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 135558130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).