3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

C14H21N5O2S — CID 8645091

IUPAC3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESC#CCNC(=O)CSc1nnc(CCC(N)=O)n1CC(C)C
InChIInChI=1S/C14H21N5O2S/c1-4-7-16-13(21)9-22-14-18-17-12(6-5-11(15)20)19(14)8-10(2)3/h1,10H,5-9H2,2-3H3,(H2,15,20)(H,16,21)
InChIKeyMUTTVEFUIXFRPM-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.19
Rot. Bonds9

About 3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 8645091) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
PubChem CID8645091
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESC#CCNC(=O)CSc1nnc(CCC(N)=O)n1CC(C)C
InChIInChI=1S/C14H21N5O2S/c1-4-7-16-13(21)9-22-14-18-17-12(6-5-11(15)20)19(14)8-10(2)3/h1,10H,5-9H2,2-3H3,(H2,15,20)(H,16,21)
InChIKeyMUTTVEFUIXFRPM-UHFFFAOYSA-N
XLogP0.19
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963720
3-[4-(2-methylpropyl)-5-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 33480777
3-[5-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 55385687
N-[2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 8964139
3-[4-(2-methylpropyl)-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 8963665
3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963883
3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963340
3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 24572128
3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 55385662
3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 55385710
2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27930802
N-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126218009

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (CID 8645091) is 3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is C#CCNC(=O)CSc1nnc(CCC(N)=O)n1CC(C)C.
What is the InChIKey of 3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is MUTTVEFUIXFRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-4-7-16-13(21)9-22-14-18-17-12(6-5-11(15)20)19(14)8-10(2)3/h1,10H,5-9H2,2-3H3,(H2,15,20)(H,16,21).
What are the key properties of 3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 323.42 g/mol, XLogP of 0.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 8645091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).