N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine

C16H22N4S — CID 107078766

IUPACN-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(SCc2nnc3n2CCCC3)cc1
InChIInChI=1S/C16H22N4S/c1-2-17-11-13-6-8-14(9-7-13)21-12-16-19-18-15-5-3-4-10-20(15)16/h6-9,17H,2-5,10-12H2,1H3
InChIKeyGJSRSKNXDSCRPR-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.02
Rot. Bonds6

About N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine

N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 107078766) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
PubChem CID107078766
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC NameN-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(SCc2nnc3n2CCCC3)cc1
InChIInChI=1S/C16H22N4S/c1-2-17-11-13-6-8-14(9-7-13)21-12-16-19-18-15-5-3-4-10-20(15)16/h6-9,17H,2-5,10-12H2,1H3
InChIKeyGJSRSKNXDSCRPR-UHFFFAOYSA-N
XLogP3.02
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine with MolForge

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Related Compounds

1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone
CID 107078752
2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid
CID 107076507
N-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 81055898
3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107078029
2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107077985
N-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)acetamide
CID 107077197
3-[(2-methoxyphenyl)sulfanylmethyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 154781737
4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107078031
N-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]methanamine
CID 107076535
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111299205
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111372044
1-[(4-fluorophenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111231949

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine (CID 107078766) is N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine is CCNCc1ccc(SCc2nnc3n2CCCC3)cc1.
What is the InChIKey of N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is GJSRSKNXDSCRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-2-17-11-13-6-8-14(9-7-13)21-12-16-19-18-15-5-3-4-10-20(15)16/h6-9,17H,2-5,10-12H2,1H3.
What are the key properties of N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine?
N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 302.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 107078766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).