2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide

C15H20IN5OS — CID 126014411

IUPAC2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc(I)cc2C(C)C)n1N
InChIInChI=1S/C15H20IN5OS/c1-4-13-19-20-15(21(13)17)23-8-14(22)18-12-6-5-10(16)7-11(12)9(2)3/h5-7,9H,4,8,17H2,1-3H3,(H,18,22)
InChIKeySBBPWTWZNGSVPI-UHFFFAOYSA-N
MW445.33 g/mol
LogP3.01
Rot. Bonds6

About 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide

2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide (PubChem CID 126014411) has the molecular formula C15H20IN5OS and a molecular weight of 445.33 g/mol. Its IUPAC name is 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
PubChem CID126014411
Molecular FormulaC15H20IN5OS
Molecular Weight445.33 g/mol
Exact Mass445.04
IUPAC Name2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
SMILESCCc1nnc(SCC(=O)Nc2ccc(I)cc2C(C)C)n1N
InChIInChI=1S/C15H20IN5OS/c1-4-13-19-20-15(21(13)17)23-8-14(22)18-12-6-5-10(16)7-11(12)9(2)3/h5-7,9H,4,8,17H2,1-3H3,(H,18,22)
InChIKeySBBPWTWZNGSVPI-UHFFFAOYSA-N
XLogP3.01
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[4-ethyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 2233377
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 2201063
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7730969
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 126066754
2-[[4-ethyl-5-[(1R)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 126158890
N-[[4-ethyl-5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126356742
2,4-dichloro-N-[[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360588
2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 6459926
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7673580
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 7743103
N-(4-iodo-2-propan-2-ylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2212544
2-(2-acetamidophenyl)sulfanyl-N-(4-iodo-2-propan-2-ylphenyl)acetamide
CID 1211083

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide (CID 126014411) is 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide is CCc1nnc(SCC(=O)Nc2ccc(I)cc2C(C)C)n1N.
What is the InChIKey of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?
The InChIKey is SBBPWTWZNGSVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20IN5OS/c1-4-13-19-20-15(21(13)17)23-8-14(22)18-12-6-5-10(16)7-11(12)9(2)3/h5-7,9H,4,8,17H2,1-3H3,(H,18,22).
What are the key properties of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide?
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide has a molecular weight of 445.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 126014411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).