N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H32N4O2S — CID 1117424

IUPACN,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n[nH]2)cc1
InChIInChI=1S/C23H32N4O2S/c1-29-20-14-12-17(13-15-20)22-24-23(26-25-22)30-16-21(28)27(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h12-15,18-19H,2-11,16H2,1H3,(H,24,25,26)
InChIKeyXBZVVAAFUTUJBF-UHFFFAOYSA-N
MW428.60 g/mol
LogP5.07
Rot. Bonds7

About N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1117424) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1117424
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC NameN,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n[nH]2)cc1
InChIInChI=1S/C23H32N4O2S/c1-29-20-14-12-17(13-15-20)22-24-23(26-25-22)30-16-21(28)27(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h12-15,18-19H,2-11,16H2,1H3,(H,24,25,26)
InChIKeyXBZVVAAFUTUJBF-UHFFFAOYSA-N
XLogP5.07
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1117424) is N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n[nH]2)cc1.
What is the InChIKey of N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XBZVVAAFUTUJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-29-20-14-12-17(13-15-20)22-24-23(26-25-22)30-16-21(28)27(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h12-15,18-19H,2-11,16H2,1H3,(H,24,25,26).
What are the key properties of N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 428.60 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1117424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).