2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine

C12H18N4S — CID 106428788

IUPAC2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
SMILESC#CCSCCNCc1nnc2n1CCCC2
InChIInChI=1S/C12H18N4S/c1-2-8-17-9-6-13-10-12-15-14-11-5-3-4-7-16(11)12/h1,13H,3-10H2
InChIKeyXXLSHPXKTANRQL-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.07
Rot. Bonds6

About 2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine

2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine (PubChem CID 106428788) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
PubChem CID106428788
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
SMILESC#CCSCCNCc1nnc2n1CCCC2
InChIInChI=1S/C12H18N4S/c1-2-8-17-9-6-13-10-12-15-14-11-5-3-4-7-16(11)12/h1,13H,3-10H2
InChIKeyXXLSHPXKTANRQL-UHFFFAOYSA-N
XLogP1.07
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pyrrolidin-1-yl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
CID 107077486
2-methyl-3-methylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
CID 107077534
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)hexan-1-amine
CID 107077543
2-methylsulfinyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077805
3-methylsulfonyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
CID 107077255
2-(1-methylpiperidin-4-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077852
2-phenoxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077354
2-(1-methyl-1,2,4-triazol-3-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077668
N-methoxy-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
CID 82654891
3-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 60626199
4,4-dimethyl-1-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methyl]cyclohexan-1-ol
CID 107077584
[2-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methyl]cyclohexyl]methanol
CID 107077626

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine?
The IUPAC name of 2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine (CID 106428788) is 2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for 2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine is C#CCSCCNCc1nnc2n1CCCC2.
What is the InChIKey of 2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine?
The InChIKey is XXLSHPXKTANRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-2-8-17-9-6-13-10-12-15-14-11-5-3-4-7-16(11)12/h1,13H,3-10H2.
What are the key properties of 2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine?
2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine has a molecular weight of 250.37 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 106428788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).