1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C16H18N4OS — CID 4819171

IUPAC1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1nncn1C(C)C
InChIInChI=1S/C16H18N4OS/c1-10(2)20-9-17-19-16(20)22-8-14(21)15-11(3)18-13-7-5-4-6-12(13)15/h4-7,9-10,18H,8H2,1-3H3
InChIKeyPCGLGUNOSCBQBQ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.62
Rot. Bonds5

About 1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 4819171) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID4819171
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1nncn1C(C)C
InChIInChI=1S/C16H18N4OS/c1-10(2)20-9-17-19-16(20)22-8-14(21)15-11(3)18-13-7-5-4-6-12(13)15/h4-7,9-10,18H,8H2,1-3H3
InChIKeyPCGLGUNOSCBQBQ-UHFFFAOYSA-N
XLogP3.62
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 4819171) is 1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1[nH]c2ccccc2c1C(=O)CSc1nncn1C(C)C.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is PCGLGUNOSCBQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10(2)20-9-17-19-16(20)22-8-14(21)15-11(3)18-13-7-5-4-6-12(13)15/h4-7,9-10,18H,8H2,1-3H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 314.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 4819171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).