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

C26H22ClN5O2S — CID 135710283

IUPAC2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClN5O2S/c1-16(25(33)29-22-9-5-6-10-23(22)34-2)35-26-31-30-24(32(26)18-13-11-17(27)12-14-18)20-15-28-21-8-4-3-7-19(20)21/h3-16,28H,1-2H3,(H,29,33)
InChIKeyCTSGYNIREXLBOQ-UHFFFAOYSA-N
MW504.02 g/mol
LogP6.20
Rot. Bonds7

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

2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide (PubChem CID 135710283) has the molecular formula C26H22ClN5O2S and a molecular weight of 504.02 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
PubChem CID135710283
Molecular FormulaC26H22ClN5O2S
Molecular Weight504.02 g/mol
Exact Mass503.12
IUPAC Name2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)C(C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1
InChIInChI=1S/C26H22ClN5O2S/c1-16(25(33)29-22-9-5-6-10-23(22)34-2)35-26-31-30-24(32(26)18-13-11-17(27)12-14-18)20-15-28-21-8-4-3-7-19(20)21/h3-16,28H,1-2H3,(H,29,33)
InChIKeyCTSGYNIREXLBOQ-UHFFFAOYSA-N
XLogP6.20
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.02
LogP ≤ 56.20
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
(2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 40795849
methyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135737324
N-[4-[(2S)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide
CID 136911758
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
N-(5-chloro-2-methoxyphenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3615849
(2S)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7624110
methyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3715720
methyl (2S)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136754660

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide (CID 135710283) is 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)C(C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
The InChIKey is CTSGYNIREXLBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O2S/c1-16(25(33)29-22-9-5-6-10-23(22)34-2)35-26-31-30-24(32(26)18-13-11-17(27)12-14-18)20-15-28-21-8-4-3-7-19(20)21/h3-16,28H,1-2H3,(H,29,33).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide?
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 504.02 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 135710283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).