N-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H33N5OS — CID 19642035

IUPACN-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(N(CC)CC)cc1
InChIInChI=1S/C23H33N5OS/c1-4-16-28-22(18-12-14-20(15-13-18)27(5-2)6-3)25-26-23(28)30-17-21(29)24-19-10-8-7-9-11-19/h4,12-15,19H,1,5-11,16-17H2,2-3H3,(H,24,29)
InChIKeyISLLUQRNMLHXCY-UHFFFAOYSA-N
MW427.62 g/mol
LogP4.52
Rot. Bonds10

About N-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19642035) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19642035
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC NameN-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(N(CC)CC)cc1
InChIInChI=1S/C23H33N5OS/c1-4-16-28-22(18-12-14-20(15-13-18)27(5-2)6-3)25-26-23(28)30-17-21(29)24-19-10-8-7-9-11-19/h4,12-15,19H,1,5-11,16-17H2,2-3H3,(H,24,29)
InChIKeyISLLUQRNMLHXCY-UHFFFAOYSA-N
XLogP4.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclooctyl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782505
N-cyclopentyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468346
N-cycloheptyl-2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642382
N-cyclohexyl-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733122
N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 2966835
N-cyclohexyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6466121
2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 17270151
N-(cyclopentylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813773
2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19642046
N-cyclopropyl-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519409
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 7688752
N-cycloheptyl-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724317

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19642035) is N-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(N(CC)CC)cc1.
What is the InChIKey of N-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ISLLUQRNMLHXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-4-16-28-22(18-12-14-20(15-13-18)27(5-2)6-3)25-26-23(28)30-17-21(29)24-19-10-8-7-9-11-19/h4,12-15,19H,1,5-11,16-17H2,2-3H3,(H,24,29).
What are the key properties of N-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 427.62 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[5-[4-(diethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19642035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).