3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole

C18H16N4S — CID 684975

IUPAC3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole
SMILESCn1c(SCc2c[nH]c3ccccc23)nnc1-c1ccccc1
InChIInChI=1S/C18H16N4S/c1-22-17(13-7-3-2-4-8-13)20-21-18(22)23-12-14-11-19-16-10-6-5-9-15(14)16/h2-11,19H,12H2,1H3
InChIKeyHOIPPJHSIDFYNK-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.26
Rot. Bonds4

About 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole

3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole (PubChem CID 684975) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole.

Molecular Properties

Compound Name3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole
PubChem CID684975
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole
SMILESCn1c(SCc2c[nH]c3ccccc23)nnc1-c1ccccc1
InChIInChI=1S/C18H16N4S/c1-22-17(13-7-3-2-4-8-13)20-21-18(22)23-12-14-11-19-16-10-6-5-9-15(14)16/h2-11,19H,12H2,1H3
InChIKeyHOIPPJHSIDFYNK-UHFFFAOYSA-N
XLogP4.26
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-indol-3-ylmethyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 110605817
3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 5061070
(2S)-3-(1H-indol-3-yl)-2-[[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanoic acid
CID 51521085
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone
CID 2454662
5-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 8950679
1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897461
4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7895696
1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633354
3-(4-chlorophenyl)-5-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 2230054
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 30309363
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole?
The IUPAC name of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole (CID 684975) is 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole.
What is the SMILES notation for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole?
The canonical SMILES for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole is Cn1c(SCc2c[nH]c3ccccc23)nnc1-c1ccccc1.
What is the InChIKey of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole?
The InChIKey is HOIPPJHSIDFYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-22-17(13-7-3-2-4-8-13)20-21-18(22)23-12-14-11-19-16-10-6-5-9-15(14)16/h2-11,19H,12H2,1H3.
What are the key properties of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole?
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole has a molecular weight of 320.42 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-indole is sourced from PubChem (CID 684975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).