(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate

C9H8N3O2S2- — CID 7129288

IUPAC(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
SMILESC[C@@H](C(=O)[O-])n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C9H9N3O2S2/c1-5(8(13)14)12-7(10-11-9(12)15)6-3-2-4-16-6/h2-5H,1H3,(H,11,15)(H,13,14)/p-1/t5-/m0/s1
InChIKeyMTCPVWYULUALKM-YFKPBYRVSA-M
MW254.32 g/mol
LogP0.98
Rot. Bonds3

About (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate

(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate (PubChem CID 7129288) has the molecular formula C9H8N3O2S2- and a molecular weight of 254.32 g/mol. Its IUPAC name is (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
PubChem CID7129288
Molecular FormulaC9H8N3O2S2-
Molecular Weight254.32 g/mol
Exact Mass254.01
IUPAC Name(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
SMILESC[C@@H](C(=O)[O-])n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C9H9N3O2S2/c1-5(8(13)14)12-7(10-11-9(12)15)6-3-2-4-16-6/h2-5H,1H3,(H,11,15)(H,13,14)/p-1/t5-/m0/s1
InChIKeyMTCPVWYULUALKM-YFKPBYRVSA-M
XLogP0.98
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 60699471
(2R)-N-[(2R)-3-methylbutan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049780
(2R)-N-[(2R)-pentan-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 97210964
N-cycloheptyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 71881549
(2S)-N-(4-chlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049742
(2S)-N-[(3S)-2-methylpentan-3-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95284250
(4-ethoxyphenyl) (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
CID 97316366
N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51129136
2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(3-tricyclo[3.2.1.02,4]octanyl)propanamide
CID 102559730
(2S)-N-(3,4-dichlorophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52536632
(2R)-N-(5-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049773
(2S)-N-(2-methoxyphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate?
The IUPAC name of (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate (CID 7129288) is (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate.
What is the SMILES notation for (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate?
The canonical SMILES for (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate is C[C@@H](C(=O)[O-])n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate?
The InChIKey is MTCPVWYULUALKM-YFKPBYRVSA-M. The full InChI is InChI=1S/C9H9N3O2S2/c1-5(8(13)14)12-7(10-11-9(12)15)6-3-2-4-16-6/h2-5H,1H3,(H,11,15)(H,13,14)/p-1/t5-/m0/s1.
What are the key properties of (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate?
(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate has a molecular weight of 254.32 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate is sourced from PubChem (CID 7129288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).