N-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine

C14H24N4S — CID 103068265

IUPACN-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine
SMILESC=C(CNCCC)CSc1nnc2n1CCCCC2
InChIInChI=1S/C14H24N4S/c1-3-8-15-10-12(2)11-19-14-17-16-13-7-5-4-6-9-18(13)14/h15H,2-11H2,1H3
InChIKeyDTSHKMNCPUPSNS-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.65
Rot. Bonds7

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

N-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine (PubChem CID 103068265) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is N-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine
PubChem CID103068265
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC NameN-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine
SMILESC=C(CNCCC)CSc1nnc2n1CCCCC2
InChIInChI=1S/C14H24N4S/c1-3-8-15-10-12(2)11-19-14-17-16-13-7-5-4-6-9-18(13)14/h15H,2-11H2,1H3
InChIKeyDTSHKMNCPUPSNS-UHFFFAOYSA-N
XLogP2.65
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
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-[(2R)-pentan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876952
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol
CID 60878046
N-(3-methylbutyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876908
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
3-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 60626199
ethyl 4-oxo-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoate
CID 103485704
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pentanoic acid
CID 83038460
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
methyl 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanoate
CID 43378282
N-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877428

Frequently Asked Questions

What is the IUPAC name of N-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine?
The IUPAC name of 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) is N-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine.
What is the SMILES notation for N-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine?
The canonical SMILES for N-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine is C=C(CNCCC)CSc1nnc2n1CCCCC2.
What is the InChIKey of N-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine?
The InChIKey is DTSHKMNCPUPSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-3-8-15-10-12(2)11-19-14-17-16-13-7-5-4-6-9-18(13)14/h15H,2-11H2,1H3.
What are the key properties of N-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine?
N-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine has a molecular weight of 280.44 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 103068265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).