1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C11H11N3OS2 — CID 43412564

IUPAC1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCSc1ccc(C(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C11H11N3OS2/c1-16-9-4-2-8(3-5-9)10(15)6-17-11-12-7-13-14-11/h2-5,7H,6H2,1H3,(H,12,13,14)
InChIKeyNMEPNUHRMLNDHC-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.50
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 43412564) has the molecular formula C11H11N3OS2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID43412564
Molecular FormulaC11H11N3OS2
Molecular Weight265.36 g/mol
Exact Mass265.03
IUPAC Name1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCSc1ccc(C(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C11H11N3OS2/c1-16-9-4-2-8(3-5-9)10(15)6-17-11-12-7-13-14-11/h2-5,7H,6H2,1H3,(H,12,13,14)
InChIKeyNMEPNUHRMLNDHC-UHFFFAOYSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 603206
3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide
CID 7785004
1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 735700
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
CID 2084314
4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135929207
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78771299
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 9290069
2-(1-methylimidazol-2-yl)sulfanyl-1-(4-methylsulfanylphenyl)ethanone
CID 43412452
1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione
CID 22414245
ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 799674
3-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 60626446

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 43412564) is 1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is CSc1ccc(C(=O)CSc2ncn[nH]2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is NMEPNUHRMLNDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS2/c1-16-9-4-2-8(3-5-9)10(15)6-17-11-12-7-13-14-11/h2-5,7H,6H2,1H3,(H,12,13,14).
What are the key properties of 1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 265.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 43412564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).