2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine

C16H28N4S — CID 64904936

IUPAC2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine
SMILESCCCNC1CCC(Sc2nnc3n2CCCCC3)C1C
InChIInChI=1S/C16H28N4S/c1-3-10-17-13-8-9-14(12(13)2)21-16-19-18-15-7-5-4-6-11-20(15)16/h12-14,17H,3-11H2,1-2H3
InChIKeyRRDIHIZTFXQHDC-UHFFFAOYSA-N
MW308.50 g/mol
LogP3.26
Rot. Bonds5

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

2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine (PubChem CID 64904936) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine.

Molecular Properties

Compound Name2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine
PubChem CID64904936
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine
SMILESCCCNC1CCC(Sc2nnc3n2CCCCC3)C1C
InChIInChI=1S/C16H28N4S/c1-3-10-17-13-8-9-14(12(13)2)21-16-19-18-15-7-5-4-6-11-20(15)16/h12-14,17H,3-11H2,1-2H3
InChIKeyRRDIHIZTFXQHDC-UHFFFAOYSA-N
XLogP3.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine 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-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine
CID 103068265
3-(4-fluorophenyl)sulfanyl-2-methyl-N-propylcyclopentan-1-amine
CID 64906351
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-one
CID 43413561
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol
CID 60878046
N-ethyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)hexan-2-amine
CID 64649701
N-[(2R)-pentan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876952
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid
CID 83038460
3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]butan-1-amine
CID 62578362
3-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 60626199
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentan-3-amine
CID 64648142
1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile
CID 79650139
N-[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-2-yl]methyl]propan-1-amine
CID 107078749

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine?
The IUPAC name of 2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine (CID 64904936) is 2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine.
What is the SMILES notation for 2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine?
The canonical SMILES for 2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine is CCCNC1CCC(Sc2nnc3n2CCCCC3)C1C.
What is the InChIKey of 2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine?
The InChIKey is RRDIHIZTFXQHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-3-10-17-13-8-9-14(12(13)2)21-16-19-18-15-7-5-4-6-11-20(15)16/h12-14,17H,3-11H2,1-2H3.
What are the key properties of 2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine?
2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine has a molecular weight of 308.50 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine is sourced from PubChem (CID 64904936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).