(2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C15H26N5OS+ — CID 9380014

IUPAC(2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(CC[NH+]2CCCCC2)nnc1S[C@H](C)C(N)=O
InChIInChI=1S/C15H25N5OS/c1-3-8-20-13(7-11-19-9-5-4-6-10-19)17-18-15(20)22-12(2)14(16)21/h3,12H,1,4-11H2,2H3,(H2,16,21)/p+1/t12-/m1/s1
InChIKeyQTXXMCXVZDFCPD-GFCCVEGCSA-O
MW324.47 g/mol
LogP0.04
Rot. Bonds8

About (2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 9380014) has the molecular formula C15H26N5OS+ and a molecular weight of 324.47 g/mol. Its IUPAC name is (2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID9380014
Molecular FormulaC15H26N5OS+
Molecular Weight324.47 g/mol
Exact Mass324.19
IUPAC Name(2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(CC[NH+]2CCCCC2)nnc1S[C@H](C)C(N)=O
InChIInChI=1S/C15H25N5OS/c1-3-8-20-13(7-11-19-9-5-4-6-10-19)17-18-15(20)22-12(2)14(16)21/h3,12H,1,4-11H2,2H3,(H2,16,21)/p+1/t12-/m1/s1
InChIKeyQTXXMCXVZDFCPD-GFCCVEGCSA-O
XLogP0.04
TPSA78.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-acetyl-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9380002
ethyl N-[2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 9380006
(2R)-N-methyl-2-[[5-(2-piperidin-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9380023
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3641292
acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 154906114
N-cyclohexyl-N-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764133
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 63313362
(2R)-2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 51727727
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 55665187
(2R)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2482933
N-tert-butyl-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234598
(2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 40880465

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 9380014) is (2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(CC[NH+]2CCCCC2)nnc1S[C@H](C)C(N)=O.
What is the InChIKey of (2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is QTXXMCXVZDFCPD-GFCCVEGCSA-O. The full InChI is InChI=1S/C15H25N5OS/c1-3-8-20-13(7-11-19-9-5-4-6-10-19)17-18-15(20)22-12(2)14(16)21/h3,12H,1,4-11H2,2H3,(H2,16,21)/p+1/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 324.47 g/mol, XLogP of 0.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 9380014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).