2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

C9H11N5O2S2 — CID 136883270

IUPAC2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)N[C@@H](C)c2n[nH]c(=O)[nH]2)cs1
InChIInChI=1S/C9H11N5O2S2/c1-4(6-12-8(16)14-13-6)10-7(15)5-3-18-9(11-5)17-2/h3-4H,1-2H3,(H,10,15)(H2,12,13,14,16)/t4-/m0/s1
InChIKeyIEKDNNXGQYLPLO-BYPYZUCNSA-N
MW285.35 g/mol
LogP0.77
Rot. Bonds4

About 2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 136883270) has the molecular formula C9H11N5O2S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID136883270
Molecular FormulaC9H11N5O2S2
Molecular Weight285.35 g/mol
Exact Mass285.04
IUPAC Name2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)N[C@@H](C)c2n[nH]c(=O)[nH]2)cs1
InChIInChI=1S/C9H11N5O2S2/c1-4(6-12-8(16)14-13-6)10-7(15)5-3-18-9(11-5)17-2/h3-4H,1-2H3,(H,10,15)(H2,12,13,14,16)/t4-/m0/s1
InChIKeyIEKDNNXGQYLPLO-BYPYZUCNSA-N
XLogP0.77
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide (CID 136883270) is 2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide is CSc1nc(C(=O)N[C@@H](C)c2n[nH]c(=O)[nH]2)cs1.
What is the InChIKey of 2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is IEKDNNXGQYLPLO-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H11N5O2S2/c1-4(6-12-8(16)14-13-6)10-7(15)5-3-18-9(11-5)17-2/h3-4H,1-2H3,(H,10,15)(H2,12,13,14,16)/t4-/m0/s1.
What are the key properties of 2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 285.35 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 136883270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).