3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C12H15N5OS — CID 62884607

IUPAC3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNCC(Sc1n[nH]c(=O)n1C1CC1)c1cccnc1
InChIInChI=1S/C12H15N5OS/c13-6-10(8-2-1-5-14-7-8)19-12-16-15-11(18)17(12)9-3-4-9/h1-2,5,7,9-10H,3-4,6,13H2,(H,15,18)
InChIKeyLQJLWEHQKPKNIK-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.09
Rot. Bonds5

About 3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62884607) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62884607
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNCC(Sc1n[nH]c(=O)n1C1CC1)c1cccnc1
InChIInChI=1S/C12H15N5OS/c13-6-10(8-2-1-5-14-7-8)19-12-16-15-11(18)17(12)9-3-4-9/h1-2,5,7,9-10H,3-4,6,13H2,(H,15,18)
InChIKeyLQJLWEHQKPKNIK-UHFFFAOYSA-N
XLogP1.09
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

3-(2-amino-1-pyridin-3-ylpropyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882139
3-[2-amino-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883560
3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882476
3-(5-aminoisoquinolin-6-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 106948821
3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884425
4-cyclopropyl-3-(2,2-dimethoxyethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 66222369
2-(2-amino-1-pyridin-3-ylethyl)sulfanyl-N-cyclopropylacetamide
CID 114233493
3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898069
3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882150
3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882149
4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 113388745
3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 104835606

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62884607) is 3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is NCC(Sc1n[nH]c(=O)n1C1CC1)c1cccnc1.
What is the InChIKey of 3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is LQJLWEHQKPKNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c13-6-10(8-2-1-5-14-7-8)19-12-16-15-11(18)17(12)9-3-4-9/h1-2,5,7,9-10H,3-4,6,13H2,(H,15,18).
What are the key properties of 3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 277.35 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).