3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C11H13ClN4OS — CID 62898069

IUPAC3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SC(CN)c2cccc(Cl)c2)n[nH]c1=O
InChIInChI=1S/C11H13ClN4OS/c1-16-10(17)14-15-11(16)18-9(6-13)7-3-2-4-8(12)5-7/h2-5,9H,6,13H2,1H3,(H,14,17)
InChIKeyBCSXBOVNWNHNDG-UHFFFAOYSA-N
MW284.77 g/mol
LogP1.55
Rot. Bonds4

About 3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62898069) has the molecular formula C11H13ClN4OS and a molecular weight of 284.77 g/mol. Its IUPAC name is 3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62898069
Molecular FormulaC11H13ClN4OS
Molecular Weight284.77 g/mol
Exact Mass284.05
IUPAC Name3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SC(CN)c2cccc(Cl)c2)n[nH]c1=O
InChIInChI=1S/C11H13ClN4OS/c1-16-10(17)14-15-11(16)18-9(6-13)7-3-2-4-8(12)5-7/h2-5,9H,6,13H2,1H3,(H,14,17)
InChIKeyBCSXBOVNWNHNDG-UHFFFAOYSA-N
XLogP1.55
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882149
3-[2-amino-1-(furan-2-yl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898087
3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882150
2-(4-bromophenyl)sulfanyl-2-(3-chlorophenyl)ethanamine
CID 55019714
2-(3-chlorophenyl)-2-pyridin-2-ylsulfanylethanamine
CID 55020002
3-[2-amino-1-(3-bromophenyl)propyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898250
2-(3-chlorophenyl)-2-(2-methylfuran-3-yl)sulfanylethanamine
CID 107780038
3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884607
4-chloro-N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 76985022
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetohydrazide
CID 63579952
3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 64634355
N-(2-amino-4-chlorophenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 62897884

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 62898069) is 3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SC(CN)c2cccc(Cl)c2)n[nH]c1=O.
What is the InChIKey of 3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is BCSXBOVNWNHNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4OS/c1-16-10(17)14-15-11(16)18-9(6-13)7-3-2-4-8(12)5-7/h2-5,9H,6,13H2,1H3,(H,14,17).
What are the key properties of 3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 284.77 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62898069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).