N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C16H22N4OS2 — CID 71881549

IUPACN-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC(C(=O)NC1CCCCCC1)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C16H22N4OS2/c1-11(15(21)17-12-7-4-2-3-5-8-12)20-14(18-19-16(20)22)13-9-6-10-23-13/h6,9-12H,2-5,7-8H2,1H3,(H,17,21)(H,19,22)
InChIKeyRTBUVABKWFSGEP-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.07
Rot. Bonds4

About N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 71881549) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID71881549
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC NameN-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC(C(=O)NC1CCCCCC1)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C16H22N4OS2/c1-11(15(21)17-12-7-4-2-3-5-8-12)20-14(18-19-16(20)22)13-9-6-10-23-13/h6,9-12H,2-5,7-8H2,1H3,(H,17,21)(H,19,22)
InChIKeyRTBUVABKWFSGEP-UHFFFAOYSA-N
XLogP4.07
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129136
(2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 99629136
2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(3-tricyclo[3.2.1.02,4]octanyl)propanamide
CID 102559730
(2R)-N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 99616704
(2R)-N-[(2R)-3-methylbutan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049780
(2S)-N-(4-chlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049742
(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
CID 7129288
(2R)-N-[(2R)-pentan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 97210964
(2S)-N-(3,4-dichlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52536632
(2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95284250
(2R)-N-(5-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049773
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 56512711

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 71881549) is N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is CC(C(=O)NC1CCCCCC1)n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is RTBUVABKWFSGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-11(15(21)17-12-7-4-2-3-5-8-12)20-14(18-19-16(20)22)13-9-6-10-23-13/h6,9-12H,2-5,7-8H2,1H3,(H,17,21)(H,19,22).
What are the key properties of N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 350.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 71881549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).