N-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H17IN4OS — CID 112778108

IUPACN-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(I)ccc1NC(=O)CSc1nncn1-c1ccccc1C
InChIInChI=1S/C18H17IN4OS/c1-12-5-3-4-6-16(12)23-11-20-22-18(23)25-10-17(24)21-15-8-7-14(19)9-13(15)2/h3-9,11H,10H2,1-2H3,(H,21,24)
InChIKeyZCEKWEZWYXSOSY-UHFFFAOYSA-N
MW464.33 g/mol
LogP4.22
Rot. Bonds5

About N-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 112778108) has the molecular formula C18H17IN4OS and a molecular weight of 464.33 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID112778108
Molecular FormulaC18H17IN4OS
Molecular Weight464.33 g/mol
Exact Mass464.02
IUPAC NameN-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(I)ccc1NC(=O)CSc1nncn1-c1ccccc1C
InChIInChI=1S/C18H17IN4OS/c1-12-5-3-4-6-16(12)23-11-20-22-18(23)25-10-17(24)21-15-8-7-14(19)9-13(15)2/h3-9,11H,10H2,1-2H3,(H,21,24)
InChIKeyZCEKWEZWYXSOSY-UHFFFAOYSA-N
XLogP4.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424446
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7263103
N-(2,5-dimethylpyrazol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41164412
N-(3-bromophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257762
N-(9,10-dioxoanthracen-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425207
N-[(2S)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257622
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583448
N-(2-methylphenyl)-2-[[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-propylamino]acetamide
CID 41425102
N-(2,6-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583799
N-(3,3-diphenylpropyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424625
N-(2-cyanoethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257613
N-cyclooctyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425166

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 112778108) is N-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(I)ccc1NC(=O)CSc1nncn1-c1ccccc1C.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZCEKWEZWYXSOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN4OS/c1-12-5-3-4-6-16(12)23-11-20-22-18(23)25-10-17(24)21-15-8-7-14(19)9-13(15)2/h3-9,11H,10H2,1-2H3,(H,21,24).
What are the key properties of N-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 464.33 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 112778108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).