1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide

C14H23N5OS — CID 18093129

IUPAC1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide
SMILESCCn1c(C2CC2)nn(CN2CCC(C(N)=O)CC2)c1=S
InChIInChI=1S/C14H23N5OS/c1-2-18-13(11-3-4-11)16-19(14(18)21)9-17-7-5-10(6-8-17)12(15)20/h10-11H,2-9H2,1H3,(H2,15,20)
InChIKeyXOYHIBFBLMXKGW-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.47
Rot. Bonds5

About 1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide

1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide (PubChem CID 18093129) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide
PubChem CID18093129
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide
SMILESCCn1c(C2CC2)nn(CN2CCC(C(N)=O)CC2)c1=S
InChIInChI=1S/C14H23N5OS/c1-2-18-13(11-3-4-11)16-19(14(18)21)9-17-7-5-10(6-8-17)12(15)20/h10-11H,2-9H2,1H3,(H2,15,20)
InChIKeyXOYHIBFBLMXKGW-UHFFFAOYSA-N
XLogP1.47
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide (CID 18093129) is 1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide is CCn1c(C2CC2)nn(CN2CCC(C(N)=O)CC2)c1=S.
What is the InChIKey of 1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide?
The InChIKey is XOYHIBFBLMXKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-2-18-13(11-3-4-11)16-19(14(18)21)9-17-7-5-10(6-8-17)12(15)20/h10-11H,2-9H2,1H3,(H2,15,20).
What are the key properties of 1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide?
1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide has a molecular weight of 309.44 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclopropyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 18093129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).