2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

C28H30N4OS2 — CID 3869136

IUPAC2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1ccc(SCc2nnc(SCC(=O)N(c3ccccc3)C(C)C)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C28H30N4OS2/c1-20(2)31(23-10-6-5-7-11-23)27(33)19-35-28-30-29-26(18-34-25-15-13-21(3)14-16-25)32(28)24-12-8-9-22(4)17-24/h5-17,20H,18-19H2,1-4H3
InChIKeyHQGVGTDPXPNITA-UHFFFAOYSA-N
MW502.71 g/mol
LogP6.71
Rot. Bonds9

About 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 3869136) has the molecular formula C28H30N4OS2 and a molecular weight of 502.71 g/mol. Its IUPAC name is 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID3869136
Molecular FormulaC28H30N4OS2
Molecular Weight502.71 g/mol
Exact Mass502.19
IUPAC Name2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1ccc(SCc2nnc(SCC(=O)N(c3ccccc3)C(C)C)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C28H30N4OS2/c1-20(2)31(23-10-6-5-7-11-23)27(33)19-35-28-30-29-26(18-34-25-15-13-21(3)14-16-25)32(28)24-12-8-9-22(4)17-24/h5-17,20H,18-19H2,1-4H3
InChIKeyHQGVGTDPXPNITA-UHFFFAOYSA-N
XLogP6.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (CID 3869136) is 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is Cc1ccc(SCc2nnc(SCC(=O)N(c3ccccc3)C(C)C)n2-c2cccc(C)c2)cc1.
What is the InChIKey of 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is HQGVGTDPXPNITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4OS2/c1-20(2)31(23-10-6-5-7-11-23)27(33)19-35-28-30-29-26(18-34-25-15-13-21(3)14-16-25)32(28)24-12-8-9-22(4)17-24/h5-17,20H,18-19H2,1-4H3.
What are the key properties of 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 502.71 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 3869136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).