(2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H19Cl2N5OS — CID 2108628

IUPAC(2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H19Cl2N5OS/c1-15(24(33)29-18-6-4-5-17(27)13-18)34-25-31-30-23(32(25)19-11-9-16(26)10-12-19)21-14-28-22-8-3-2-7-20(21)22/h2-15,28H,1H3,(H,29,33)/t15-/m0/s1
InChIKeyDSLXDYMMMHYCAD-HNNXBMFYSA-N
MW508.43 g/mol
LogP6.84
Rot. Bonds6

About (2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2108628) has the molecular formula C25H19Cl2N5OS and a molecular weight of 508.43 g/mol. Its IUPAC name is (2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2108628
Molecular FormulaC25H19Cl2N5OS
Molecular Weight508.43 g/mol
Exact Mass507.07
IUPAC Name(2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H19Cl2N5OS/c1-15(24(33)29-18-6-4-5-17(27)13-18)34-25-31-30-23(32(25)19-11-9-16(26)10-12-19)21-14-28-22-8-3-2-7-20(21)22/h2-15,28H,1H3,(H,29,33)/t15-/m0/s1
InChIKeyDSLXDYMMMHYCAD-HNNXBMFYSA-N
XLogP6.84
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.43
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3984868
(2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 136877515
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 135710283
N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide
CID 136911758
N-(3-chlorophenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4581160
(2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2409555
[(1S)-1-[5-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2493715
methyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135737324
(2R)-N-(3-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2409487
methyl (2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136754660
ethyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136803232
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4172915

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2108628) is (2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is DSLXDYMMMHYCAD-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H19Cl2N5OS/c1-15(24(33)29-18-6-4-5-17(27)13-18)34-25-31-30-23(32(25)19-11-9-16(26)10-12-19)21-14-28-22-8-3-2-7-20(21)22/h2-15,28H,1H3,(H,29,33)/t15-/m0/s1.
What are the key properties of (2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 508.43 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2108628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).