N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine

C15H22N4S2 — CID 62576481

IUPACN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine
SMILESc1cc(CCNCCSc2nnc3n2CCCCC3)cs1
InChIInChI=1S/C15H22N4S2/c1-2-4-14-17-18-15(19(14)9-3-1)21-11-8-16-7-5-13-6-10-20-12-13/h6,10,12,16H,1-5,7-9,11H2
InChIKeyBBBQAGWKUACCPR-UHFFFAOYSA-N
MW322.50 g/mol
LogP2.99
Rot. Bonds7

About N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine

N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine (PubChem CID 62576481) has the molecular formula C15H22N4S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine
PubChem CID62576481
Molecular FormulaC15H22N4S2
Molecular Weight322.50 g/mol
Exact Mass322.13
IUPAC NameN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine
SMILESc1cc(CCNCCSc2nnc3n2CCCCC3)cs1
InChIInChI=1S/C15H22N4S2/c1-2-4-14-17-18-15(19(14)9-3-1)21-11-8-16-7-5-13-6-10-20-12-13/h6,10,12,16H,1-5,7-9,11H2
InChIKeyBBBQAGWKUACCPR-UHFFFAOYSA-N
XLogP2.99
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-thiophen-3-ylpropanamide
CID 71897665
3-[(5-bromothiophen-3-yl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71894607
2-thiophen-3-yl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine
CID 65041526
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-2-thiophen-2-yl-1,3-thiazole
CID 8850559
methyl 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoate
CID 43378282
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-(thiophen-3-ylmethyl)ethanamine
CID 71929315
3-(thiophen-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 166318370
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-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 60626199
N-(2-thiophen-3-ylethyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine
CID 20912649
N-[2-(4-tert-butylphenyl)sulfanylethyl]-2-thiophen-3-ylethanamine
CID 63515463

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine (CID 62576481) is N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine is c1cc(CCNCCSc2nnc3n2CCCCC3)cs1.
What is the InChIKey of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine?
The InChIKey is BBBQAGWKUACCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S2/c1-2-4-14-17-18-15(19(14)9-3-1)21-11-8-16-7-5-13-6-10-20-12-13/h6,10,12,16H,1-5,7-9,11H2.
What are the key properties of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine?
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine has a molecular weight of 322.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 62576481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).