2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide

C22H24N6OS — CID 2482052

IUPAC2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc3cn[nH]c3c2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24N6OS/c1-22(2,3)16-8-5-14(6-9-16)20-26-27-21(28(20)4)30-13-19(29)24-17-10-7-15-12-23-25-18(15)11-17/h5-12H,13H2,1-4H3,(H,23,25)(H,24,29)
InChIKeyGSWFKYRLBNQNME-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.39
Rot. Bonds5

About 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide

2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide (PubChem CID 2482052) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide
PubChem CID2482052
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc3cn[nH]c3c2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24N6OS/c1-22(2,3)16-8-5-14(6-9-16)20-26-27-21(28(20)4)30-13-19(29)24-17-10-7-15-12-23-25-18(15)11-17/h5-12H,13H2,1-4H3,(H,23,25)(H,24,29)
InChIKeyGSWFKYRLBNQNME-UHFFFAOYSA-N
XLogP4.39
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3911604
N-(1H-indazol-6-yl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1248857
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 3388593
N-(1H-indazol-6-yl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1273460
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2045904
4-[[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 31189964
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27339284
N-(1H-indazol-6-yl)-2-[[4-[4-(methylaminomethyl)phenyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 172597765
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3895869
N-(4-bromo-3-methylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35985279
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 24683799

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide (CID 2482052) is 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide is Cn1c(SCC(=O)Nc2ccc3cn[nH]c3c2)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide?
The InChIKey is GSWFKYRLBNQNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-22(2,3)16-8-5-14(6-9-16)20-26-27-21(28(20)4)30-13-19(29)24-17-10-7-15-12-23-25-18(15)11-17/h5-12H,13H2,1-4H3,(H,23,25)(H,24,29).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide?
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide has a molecular weight of 420.54 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide is sourced from PubChem (CID 2482052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).