N-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24N4OS2 — CID 1007761

IUPACN-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NC1CCCCC1
InChIInChI=1S/C21H24N4OS2/c26-20(22-16-8-3-1-4-9-16)15-28-21-24-23-19(14-18-12-7-13-27-18)25(21)17-10-5-2-6-11-17/h2,5-7,10-13,16H,1,3-4,8-9,14-15H2,(H,22,26)
InChIKeyOIONHWGHAYHIND-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.46
Rot. Bonds7

About N-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1007761) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1007761
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC NameN-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NC1CCCCC1
InChIInChI=1S/C21H24N4OS2/c26-20(22-16-8-3-1-4-9-16)15-28-21-24-23-19(14-18-12-7-13-27-18)25(21)17-10-5-2-6-11-17/h2,5-7,10-13,16H,1,3-4,8-9,14-15H2,(H,22,26)
InChIKeyOIONHWGHAYHIND-UHFFFAOYSA-N
XLogP4.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1007761) is N-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OIONHWGHAYHIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c26-20(22-16-8-3-1-4-9-16)15-28-21-24-23-19(14-18-12-7-13-27-18)25(21)17-10-5-2-6-11-17/h2,5-7,10-13,16H,1,3-4,8-9,14-15H2,(H,22,26).
What are the key properties of N-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 412.58 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1007761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).