2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone

C18H18N4OS — CID 9403479

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CSc1nnc(C2CC2)n1C1CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H18N4OS/c23-16(14-9-19-15-4-2-1-3-13(14)15)10-24-18-21-20-17(11-5-6-11)22(18)12-7-8-12/h1-4,9,11-12,19H,5-8,10H2
InChIKeyWZODAMPXXSGXEE-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.95
Rot. Bonds6

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone (PubChem CID 9403479) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
PubChem CID9403479
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CSc1nnc(C2CC2)n1C1CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H18N4OS/c23-16(14-9-19-15-4-2-1-3-13(14)15)10-24-18-21-20-17(11-5-6-11)22(18)12-7-8-12/h1-4,9,11-12,19H,5-8,10H2
InChIKeyWZODAMPXXSGXEE-UHFFFAOYSA-N
XLogP3.95
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 17393627
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9379234
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8649786
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 135558784
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 135558675
1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2547336
2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2394833
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135724509
N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135724535
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 4529500
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 8723559

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone (CID 9403479) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone is O=C(CSc1nnc(C2CC2)n1C1CC1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is WZODAMPXXSGXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c23-16(14-9-19-15-4-2-1-3-13(14)15)10-24-18-21-20-17(11-5-6-11)22(18)12-7-8-12/h1-4,9,11-12,19H,5-8,10H2.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 338.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 9403479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).