3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole

C14H16N4S — CID 5048396

IUPAC3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
SMILESCC(C)Sc1nnc(-c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C14H16N4S/c1-9(2)19-14-17-16-13(18(14)3)11-8-15-12-7-5-4-6-10(11)12/h4-9,15H,1-3H3
InChIKeyJWBABAFTULPGIA-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.46
Rot. Bonds3

About 3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole

3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole (PubChem CID 5048396) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole.

Molecular Properties

Compound Name3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
PubChem CID5048396
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
SMILESCC(C)Sc1nnc(-c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C14H16N4S/c1-9(2)19-14-17-16-13(18(14)3)11-8-15-12-7-5-4-6-10(11)12/h4-9,15H,1-3H3
InChIKeyJWBABAFTULPGIA-UHFFFAOYSA-N
XLogP3.46
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[(2S)-butan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-1H-indole
CID 135768479
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 135768486
3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 5061070
(2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7814867
3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole
CID 135563498
3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 2233186
3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135623263
N-(4-fluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2977128
3-[4-cyclopropyl-5-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]-1H-indole
CID 136920143
3-[4-cyclopropyl-5-[1-(4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135623392
2-(1H-indol-3-yl)-5-propan-2-ylsulfanyl-1,3,4-oxadiazole
CID 135667478
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3437275

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
The IUPAC name of 3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole (CID 5048396) is 3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole.
What is the SMILES notation for 3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
The canonical SMILES for 3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole is CC(C)Sc1nnc(-c2c[nH]c3ccccc23)n1C.
What is the InChIKey of 3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
The InChIKey is JWBABAFTULPGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-9(2)19-14-17-16-13(18(14)3)11-8-15-12-7-5-4-6-10(11)12/h4-9,15H,1-3H3.
What are the key properties of 3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole has a molecular weight of 272.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole is sourced from PubChem (CID 5048396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).