2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide

About 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide

2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide (PubChem CID 3650689) has the molecular formula C28H29IN4OS and a molecular weight of 596.54 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide.

Molecular Properties

Compound Name	2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
PubChem CID	3650689
Molecular Formula	C28H29IN4OS
Molecular Weight	596.54 g/mol
Exact Mass	596.11
IUPAC Name	2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
SMILES	Cc1cc(I)ccc1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1
InChI	InChI=1S/C28H29IN4OS/c1-19-16-22(29)14-15-25(19)30-27(34)18-35-28-32-31-26(33(28)23-11-3-2-4-12-23)17-21-10-7-9-20-8-5-6-13-24(20)21/h5-10,13-16,23H,2-4,11-12,17-18H2,1H3,(H,30,34)
InChIKey	IQXSZVUVMUHGFQ-UHFFFAOYSA-N
XLogP	7.17
TPSA	59.81 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide?

The IUPAC name of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide (CID 3650689) is 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide.

What is the SMILES notation for 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide?

The canonical SMILES for 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide is Cc1cc(I)ccc1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1.

What is the InChIKey of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide?

The InChIKey is IQXSZVUVMUHGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29IN4OS/c1-19-16-22(29)14-15-25(19)30-27(34)18-35-28-32-31-26(33(28)23-11-3-2-4-12-23)17-21-10-7-9-20-8-5-6-13-24(20)21/h5-10,13-16,23H,2-4,11-12,17-18H2,1H3,(H,30,34).

What are the key properties of 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide?

2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide has a molecular weight of 596.54 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide is sourced from PubChem (CID 3650689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).