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

C16H30N4S — CID 62577718

IUPACN-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine
SMILESCC(C)C(CNC(C)(C)C)Sc1nnc2n1CCCCC2
InChIInChI=1S/C16H30N4S/c1-12(2)13(11-17-16(3,4)5)21-15-19-18-14-9-7-6-8-10-20(14)15/h12-13,17H,6-11H2,1-5H3
InChIKeyUXLVSNGAACWZFJ-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.51
Rot. Bonds5

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

N-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine (PubChem CID 62577718) has the molecular formula C16H30N4S and a molecular weight of 310.51 g/mol. Its IUPAC name is N-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine
PubChem CID62577718
Molecular FormulaC16H30N4S
Molecular Weight310.51 g/mol
Exact Mass310.22
IUPAC NameN-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine
SMILESCC(C)C(CNC(C)(C)C)Sc1nnc2n1CCCCC2
InChIInChI=1S/C16H30N4S/c1-12(2)13(11-17-16(3,4)5)21-15-19-18-14-9-7-6-8-10-20(14)15/h12-13,17H,6-11H2,1-5H3
InChIKeyUXLVSNGAACWZFJ-UHFFFAOYSA-N
XLogP3.51
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-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

1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol
CID 115476242
2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propyl]propan-1-amine
CID 62576893
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentan-3-amine
CID 64648142
3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoic acid
CID 18072775
2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine
CID 61325147
2-methyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine
CID 81056328
(2S)-N-(methylcarbamoyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877107
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
ethyl 2-fluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetate
CID 79356866
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol
CID 60878046
(2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7876639

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine?
The IUPAC name of N-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine (CID 62577718) is N-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine.
What is the SMILES notation for N-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine?
The canonical SMILES for N-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine is CC(C)C(CNC(C)(C)C)Sc1nnc2n1CCCCC2.
What is the InChIKey of N-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine?
The InChIKey is UXLVSNGAACWZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S/c1-12(2)13(11-17-16(3,4)5)21-15-19-18-14-9-7-6-8-10-20(14)15/h12-13,17H,6-11H2,1-5H3.
What are the key properties of N-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine?
N-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine has a molecular weight of 310.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine is sourced from PubChem (CID 62577718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).