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

C29H26ClN5O2S — CID 136911758

IUPACN-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H26ClN5O2S/c1-3-6-26(36)32-21-13-9-19(10-14-21)27(37)18(2)38-29-34-33-28(35(29)22-15-11-20(30)12-16-22)24-17-31-25-8-5-4-7-23(24)25/h4-5,7-18,31H,3,6H2,1-2H3,(H,32,36)/t18-/m0/s1
InChIKeyQDYIPPAZRBCTQX-SFHVURJKSA-N
MW544.08 g/mol
LogP7.17
Rot. Bonds9

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

N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide (PubChem CID 136911758) has the molecular formula C29H26ClN5O2S and a molecular weight of 544.08 g/mol. Its IUPAC name is N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide
PubChem CID136911758
Molecular FormulaC29H26ClN5O2S
Molecular Weight544.08 g/mol
Exact Mass543.15
IUPAC NameN-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H26ClN5O2S/c1-3-6-26(36)32-21-13-9-19(10-14-21)27(37)18(2)38-29-34-33-28(35(29)22-15-11-20(30)12-16-22)24-17-31-25-8-5-4-7-23(24)25/h4-5,7-18,31H,3,6H2,1-2H3,(H,32,36)/t18-/m0/s1
InChIKeyQDYIPPAZRBCTQX-SFHVURJKSA-N
XLogP7.17
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.08
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 136877515
(2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2108628
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3984868
N-[4-[(2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
CID 136911761
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
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 135710283
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 135585115
methyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135737324
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 135710295
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 135710263
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135893334

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide?
The IUPAC name of N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide (CID 136911758) is N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide?
The canonical SMILES for N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide?
The InChIKey is QDYIPPAZRBCTQX-SFHVURJKSA-N. The full InChI is InChI=1S/C29H26ClN5O2S/c1-3-6-26(36)32-21-13-9-19(10-14-21)27(37)18(2)38-29-34-33-28(35(29)22-15-11-20(30)12-16-22)24-17-31-25-8-5-4-7-23(24)25/h4-5,7-18,31H,3,6H2,1-2H3,(H,32,36)/t18-/m0/s1.
What are the key properties of N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide?
N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide has a molecular weight of 544.08 g/mol, XLogP of 7.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide is sourced from PubChem (CID 136911758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).