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

C10H13ClN4OS2 — CID 55128666

IUPAC3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(CN)c2ccc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C10H13ClN4OS2/c1-2-15-9(16)13-14-10(15)18-7(5-12)6-3-4-8(11)17-6/h3-4,7H,2,5,12H2,1H3,(H,13,16)
InChIKeySZSODKWLXOTIPV-UHFFFAOYSA-N
MW304.83 g/mol
LogP2.10
Rot. Bonds5

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

3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 55128666) has the molecular formula C10H13ClN4OS2 and a molecular weight of 304.83 g/mol. Its IUPAC name is 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID55128666
Molecular FormulaC10H13ClN4OS2
Molecular Weight304.83 g/mol
Exact Mass304.02
IUPAC Name3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(CN)c2ccc(Cl)s2)n[nH]c1=O
InChIInChI=1S/C10H13ClN4OS2/c1-2-15-9(16)13-14-10(15)18-7(5-12)6-3-4-8(11)17-6/h3-4,7H,2,5,12H2,1H3,(H,13,16)
InChIKeySZSODKWLXOTIPV-UHFFFAOYSA-N
XLogP2.10
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.83
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 8391213
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8580434
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 8950747
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 16362045
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 16367801
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
CID 17481195
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 18129022
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24439805
4-butyl-3-[(5-chlorothiophen-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 30474175
N-[(5-chlorothiophen-2-yl)methyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 40096390
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 47106388
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 47106474

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 55128666) is 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SC(CN)c2ccc(Cl)s2)n[nH]c1=O.
What is the InChIKey of 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is SZSODKWLXOTIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4OS2/c1-2-15-9(16)13-14-10(15)18-7(5-12)6-3-4-8(11)17-6/h3-4,7H,2,5,12H2,1H3,(H,13,16).
What are the key properties of 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 304.83 g/mol, XLogP of 2.10, 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-(5-chlorothiophen-2-yl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).