2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C14H22N4OS — CID 3585829

IUPAC2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(SC(C)C(N)=O)nnc1C1CCCCC1
InChIInChI=1S/C14H22N4OS/c1-3-9-18-13(11-7-5-4-6-8-11)16-17-14(18)20-10(2)12(15)19/h3,10-11H,1,4-9H2,2H3,(H2,15,19)
InChIKeyXHWFILNYONQERC-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.48
Rot. Bonds6

About 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 3585829) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID3585829
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(SC(C)C(N)=O)nnc1C1CCCCC1
InChIInChI=1S/C14H22N4OS/c1-3-9-18-13(11-7-5-4-6-8-11)16-17-14(18)20-10(2)12(15)19/h3,10-11H,1,4-9H2,2H3,(H2,15,19)
InChIKeyXHWFILNYONQERC-UHFFFAOYSA-N
XLogP2.48
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 3585829) is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(SC(C)C(N)=O)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is XHWFILNYONQERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-3-9-18-13(11-7-5-4-6-8-11)16-17-14(18)20-10(2)12(15)19/h3,10-11H,1,4-9H2,2H3,(H2,15,19).
What are the key properties of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 294.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 3585829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).