N-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C20H28N4OS — CID 17482680

IUPACN-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCN(C(=O)C(C)Sc1nnc(C)n1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H28N4OS/c1-4-23(17-11-7-5-8-12-17)19(25)15(2)26-20-22-21-16(3)24(20)18-13-9-6-10-14-18/h6,9-10,13-15,17H,4-5,7-8,11-12H2,1-3H3
InChIKeyGWWXGJWHIIOCII-UHFFFAOYSA-N
MW372.54 g/mol
LogP4.24
Rot. Bonds6

About N-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 17482680) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is N-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID17482680
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC NameN-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCN(C(=O)C(C)Sc1nnc(C)n1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H28N4OS/c1-4-23(17-11-7-5-8-12-17)19(25)15(2)26-20-22-21-16(3)24(20)18-13-9-6-10-14-18/h6,9-10,13-15,17H,4-5,7-8,11-12H2,1-3H3
InChIKeyGWWXGJWHIIOCII-UHFFFAOYSA-N
XLogP4.24
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 17482680) is N-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCN(C(=O)C(C)Sc1nnc(C)n1-c1ccccc1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is GWWXGJWHIIOCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-4-23(17-11-7-5-8-12-17)19(25)15(2)26-20-22-21-16(3)24(20)18-13-9-6-10-14-18/h6,9-10,13-15,17H,4-5,7-8,11-12H2,1-3H3.
What are the key properties of N-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 372.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-ethyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 17482680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).