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

C21H19ClN4OS — CID 7624016

IUPAC(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
SMILESCCn1c(S[C@H](C)C(=O)c2c[nH]c3ccccc23)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4OS/c1-3-26-20(14-8-10-15(22)11-9-14)24-25-21(26)28-13(2)19(27)17-12-23-18-7-5-4-6-16(17)18/h4-13,23H,3H2,1-2H3/t13-/m1/s1
InChIKeyFONNGNXSOGBPOG-CYBMUJFWSA-N
MW410.93 g/mol
LogP5.46
Rot. Bonds6

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

(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one (PubChem CID 7624016) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is (2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
PubChem CID7624016
Molecular FormulaC21H19ClN4OS
Molecular Weight410.93 g/mol
Exact Mass410.10
IUPAC Name(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
SMILESCCn1c(S[C@H](C)C(=O)c2c[nH]c3ccccc23)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4OS/c1-3-26-20(14-8-10-15(22)11-9-14)24-25-21(26)28-13(2)19(27)17-12-23-18-7-5-4-6-16(17)18/h4-13,23H,3H2,1-2H3/t13-/m1/s1
InChIKeyFONNGNXSOGBPOG-CYBMUJFWSA-N
XLogP5.46
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2S)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7624014
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 4988401
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 42984131
(2S)-1-(4-chlorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7239856
3-ethyl-2-[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7875954
(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
(2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7814867
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 55418652
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 2615962
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55418573
N-(benzylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46672207
(2S)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7624110

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The IUPAC name of (2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one (CID 7624016) is (2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one is CCn1c(S[C@H](C)C(=O)c2c[nH]c3ccccc23)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
The InChIKey is FONNGNXSOGBPOG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c1-3-26-20(14-8-10-15(22)11-9-14)24-25-21(26)28-13(2)19(27)17-12-23-18-7-5-4-6-16(17)18/h4-13,23H,3H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one?
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one has a molecular weight of 410.93 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 7624016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).