3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole

C20H17FN4S — CID 135724601

IUPAC3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESFc1cccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1
InChIInChI=1S/C20H17FN4S/c21-14-5-3-4-13(10-14)12-26-20-24-23-19(25(20)15-8-9-15)17-11-22-18-7-2-1-6-16(17)18/h1-7,10-11,15,22H,8-9,12H2
InChIKeyPIBIEQFRHNNHIM-UHFFFAOYSA-N
MW364.45 g/mol
LogP5.19
Rot. Bonds5

About 3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole

3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 135724601) has the molecular formula C20H17FN4S and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
PubChem CID135724601
Molecular FormulaC20H17FN4S
Molecular Weight364.45 g/mol
Exact Mass364.12
IUPAC Name3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESFc1cccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1
InChIInChI=1S/C20H17FN4S/c21-14-5-3-4-13(10-14)12-26-20-24-23-19(25(20)15-8-9-15)17-11-22-18-7-2-1-6-16(17)18/h1-7,10-11,15,22H,8-9,12H2
InChIKeyPIBIEQFRHNNHIM-UHFFFAOYSA-N
XLogP5.19
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 135623257
3-[4-cyclopropyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 137017020
3-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 135623390
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 135623366
3-[4-cyclopropyl-5-[1-(4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135623392
3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole
CID 136920143
4-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24670996
3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135687357
3-[5-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole
CID 135558754
3-[4-cyclopropyl-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135558697
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 135558784
3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-1H-indole
CID 135558539

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole (CID 135724601) is 3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole is Fc1cccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1.
What is the InChIKey of 3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is PIBIEQFRHNNHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4S/c21-14-5-3-4-13(10-14)12-26-20-24-23-19(25(20)15-8-9-15)17-11-22-18-7-2-1-6-16(17)18/h1-7,10-11,15,22H,8-9,12H2.
What are the key properties of 3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 364.45 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 135724601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).