(3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one

C11H10N4O2S — CID 51852795

IUPAC(3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one
SMILESCSc1n[nH]c(N[C@H]2OC(=O)c3ccccc32)n1
InChIInChI=1S/C11H10N4O2S/c1-18-11-13-10(14-15-11)12-8-6-4-2-3-5-7(6)9(16)17-8/h2-5,8H,1H3,(H2,12,13,14,15)/t8-/m0/s1
InChIKeyILRQIDMEGVKIKA-QMMMGPOBSA-N
MW262.29 g/mol
LogP1.81
Rot. Bonds3

About (3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one

(3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one (PubChem CID 51852795) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is (3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one
PubChem CID51852795
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name(3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one
SMILESCSc1n[nH]c(N[C@H]2OC(=O)c3ccccc32)n1
InChIInChI=1S/C11H10N4O2S/c1-18-11-13-10(14-15-11)12-8-6-4-2-3-5-7(6)9(16)17-8/h2-5,8H,1H3,(H2,12,13,14,15)/t8-/m0/s1
InChIKeyILRQIDMEGVKIKA-QMMMGPOBSA-N
XLogP1.81
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one (CID 51852795) is (3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one is CSc1n[nH]c(N[C@H]2OC(=O)c3ccccc32)n1.
What is the InChIKey of (3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one?
The InChIKey is ILRQIDMEGVKIKA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-18-11-13-10(14-15-11)12-8-6-4-2-3-5-7(6)9(16)17-8/h2-5,8H,1H3,(H2,12,13,14,15)/t8-/m0/s1.
What are the key properties of (3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one?
(3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one has a molecular weight of 262.29 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 51852795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).