2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

C18H31N5OS — CID 4877230

IUPAC2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(C(CC)N(C)C)n1C1CCCCC1
InChIInChI=1S/C18H31N5OS/c1-5-12-19-16(24)13-25-18-21-20-17(15(6-2)22(3)4)23(18)14-10-8-7-9-11-14/h5,14-15H,1,6-13H2,2-4H3,(H,19,24)
InChIKeyPACZNSRERWVTMU-UHFFFAOYSA-N
MW365.55 g/mol
LogP3.19
Rot. Bonds9

About 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 4877230) has the molecular formula C18H31N5OS and a molecular weight of 365.55 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID4877230
Molecular FormulaC18H31N5OS
Molecular Weight365.55 g/mol
Exact Mass365.22
IUPAC Name2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(C(CC)N(C)C)n1C1CCCCC1
InChIInChI=1S/C18H31N5OS/c1-5-12-19-16(24)13-25-18-21-20-17(15(6-2)22(3)4)23(18)14-10-8-7-9-11-14/h5,14-15H,1,6-13H2,2-4H3,(H,19,24)
InChIKeyPACZNSRERWVTMU-UHFFFAOYSA-N
XLogP3.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide with MolForge

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Launch Full Analysis

Related Compounds

N-Cyclohexyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451347
2-[(5-butyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-cyclohexylacetamide
CID 2988768
N-cyclohexyl-2-{[5-methyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6466121
N-cyclopropyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6467026
N-cyclopropyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468991
N-tert-butyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 848422
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 2998137
N-cyclohexyl-2-[(5-cyclopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468708
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 9551890
N-cyclohexyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 2404840
N-cyclohexyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6464282
N-Cyclohexyl-2-[4-(2-methoxy-ethyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 24761955

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 4877230) is 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(C(CC)N(C)C)n1C1CCCCC1.
What is the InChIKey of 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is PACZNSRERWVTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5OS/c1-5-12-19-16(24)13-25-18-21-20-17(15(6-2)22(3)4)23(18)14-10-8-7-9-11-14/h5,14-15H,1,6-13H2,2-4H3,(H,19,24).
What are the key properties of 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 365.55 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 4877230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).