2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide

C13H13IN4O2S — CID 18202035

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(I)cc1
InChIInChI=1S/C13H13IN4O2S/c14-8-1-3-9(4-2-8)15-11(19)7-21-13-17-16-12(20)18(13)10-5-6-10/h1-4,10H,5-7H2,(H,15,19)(H,16,20)
InChIKeySYHCFOBOJVVFCH-UHFFFAOYSA-N
MW416.24 g/mol
LogP2.24
Rot. Bonds5

About 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide (PubChem CID 18202035) has the molecular formula C13H13IN4O2S and a molecular weight of 416.24 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
PubChem CID18202035
Molecular FormulaC13H13IN4O2S
Molecular Weight416.24 g/mol
Exact Mass415.98
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(I)cc1
InChIInChI=1S/C13H13IN4O2S/c14-8-1-3-9(4-2-8)15-11(19)7-21-13-17-16-12(20)18(13)10-5-6-10/h1-4,10H,5-7H2,(H,15,19)(H,16,20)
InChIKeySYHCFOBOJVVFCH-UHFFFAOYSA-N
XLogP2.24
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9346722
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 9347394
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 8889835
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-dibenzofuran-2-ylacetamide
CID 9347413
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9346686
N-(2-chloro-3-pyridinyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9347445
N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9346790
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 40749504
ethyl N-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 40749028
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylsulfanylpropyl)acetamide
CID 17413842
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115648676
N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 40749440

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide (CID 18202035) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide is O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1ccc(I)cc1.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide?
The InChIKey is SYHCFOBOJVVFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN4O2S/c14-8-1-3-9(4-2-8)15-11(19)7-21-13-17-16-12(20)18(13)10-5-6-10/h1-4,10H,5-7H2,(H,15,19)(H,16,20).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide has a molecular weight of 416.24 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 18202035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).