2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C23H23N5O2S — CID 136824464

IUPAC2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1)NC[C@@H]1CCCO1
InChIInChI=1S/C23H23N5O2S/c29-21(24-14-18-10-6-12-30-18)15-31-23-27-26-22(28(23)17-8-2-1-3-9-17)20-13-16-7-4-5-11-19(16)25-20/h1-5,7-9,11,13,18,25H,6,10,12,14-15H2,(H,24,29)/t18-/m0/s1
InChIKeyRTBRVLPWNPRHAP-SFHVURJKSA-N
MW433.54 g/mol
LogP3.80
Rot. Bonds7

About 2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 136824464) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID136824464
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1)NC[C@@H]1CCCO1
InChIInChI=1S/C23H23N5O2S/c29-21(24-14-18-10-6-12-30-18)15-31-23-27-26-22(28(23)17-8-2-1-3-9-17)20-13-16-7-4-5-11-19(16)25-20/h1-5,7-9,11,13,18,25H,6,10,12,14-15H2,(H,24,29)/t18-/m0/s1
InChIKeyRTBRVLPWNPRHAP-SFHVURJKSA-N
XLogP3.80
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 46270136
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2096628
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41001263
2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 136906058
N-(oxolan-2-ylmethyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 2999669
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4884261
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7124188
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7124189
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4673523
2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23736982
N-(oxolan-2-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2947527
(2S)-1-[2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 136906051

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 136824464) is 2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(CSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is RTBRVLPWNPRHAP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N5O2S/c29-21(24-14-18-10-6-12-30-18)15-31-23-27-26-22(28(23)17-8-2-1-3-9-17)20-13-16-7-4-5-11-19(16)25-20/h1-5,7-9,11,13,18,25H,6,10,12,14-15H2,(H,24,29)/t18-/m0/s1.
What are the key properties of 2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 433.54 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 136824464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).