N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

C17H26N6OS — CID 8010762

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESCc1cc(C)n(CCCNC(=O)CSc2nnc3n2CCCCC3)n1
InChIInChI=1S/C17H26N6OS/c1-13-11-14(2)23(21-13)10-6-8-18-16(24)12-25-17-20-19-15-7-4-3-5-9-22(15)17/h11H,3-10,12H2,1-2H3,(H,18,24)
InChIKeyVPJNWFVHNPETBJ-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.12
Rot. Bonds7

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (PubChem CID 8010762) has the molecular formula C17H26N6OS and a molecular weight of 362.50 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
PubChem CID8010762
Molecular FormulaC17H26N6OS
Molecular Weight362.50 g/mol
Exact Mass362.19
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESCc1cc(C)n(CCCNC(=O)CSc2nnc3n2CCCCC3)n1
InChIInChI=1S/C17H26N6OS/c1-13-11-14(2)23(21-13)10-6-8-18-16(24)12-25-17-20-19-15-7-4-3-5-9-22(15)17/h11H,3-10,12H2,1-2H3,(H,18,24)
InChIKeyVPJNWFVHNPETBJ-UHFFFAOYSA-N
XLogP2.12
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide 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 N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (CID 8010762) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is Cc1cc(C)n(CCCNC(=O)CSc2nnc3n2CCCCC3)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The InChIKey is VPJNWFVHNPETBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6OS/c1-13-11-14(2)23(21-13)10-6-8-18-16(24)12-25-17-20-19-15-7-4-3-5-9-22(15)17/h11H,3-10,12H2,1-2H3,(H,18,24).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide has a molecular weight of 362.50 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 8010762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).