(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

C22H22N4OS — CID 7625622

IUPAC(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCCn1c(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccccc1
InChIInChI=1S/C22H22N4OS/c1-4-26-21(16-10-6-5-7-11-16)24-25-22(26)28-15(3)20(27)19-14(2)23-18-13-9-8-12-17(18)19/h5-13,15,23H,4H2,1-3H3/t15-/m1/s1
InChIKeyIQZYKTDQERFIPI-OAHLLOKOSA-N
MW390.51 g/mol
LogP5.12
Rot. Bonds6

About (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 7625622) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
PubChem CID7625622
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCCn1c(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccccc1
InChIInChI=1S/C22H22N4OS/c1-4-26-21(16-10-6-5-7-11-16)24-25-22(26)28-15(3)20(27)19-14(2)23-18-13-9-8-12-17(18)19/h5-13,15,23H,4H2,1-3H3/t15-/m1/s1
InChIKeyIQZYKTDQERFIPI-OAHLLOKOSA-N
XLogP5.12
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7266216
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7681743
(2S)-1-(4-chlorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7239856
(2S)-1-(4-bromophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7625542
2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 4789070
(2S)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7624014
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7624016
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 39967437
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 16506696
4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 27348189
1-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16511821
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7298868

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 7625622) is (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is CCn1c(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccccc1.
What is the InChIKey of (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is IQZYKTDQERFIPI-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-4-26-21(16-10-6-5-7-11-16)24-25-22(26)28-15(3)20(27)19-14(2)23-18-13-9-8-12-17(18)19/h5-13,15,23H,4H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 390.51 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 7625622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).