2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol

C11H11N5O2S — CID 146414389

IUPAC2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol
SMILESOC(O)CSc1n[nH]c(-c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C11H11N5O2S/c17-9(18)4-19-11-14-10(15-16-11)6-1-2-7-8(3-6)13-5-12-7/h1-3,5,9,17-18H,4H2,(H,12,13)(H,14,15,16)
InChIKeyJMEJMWOBPPMWFO-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.75
Rot. Bonds4

About 2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol

2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol (PubChem CID 146414389) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol
PubChem CID146414389
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC Name2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol
SMILESOC(O)CSc1n[nH]c(-c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C11H11N5O2S/c17-9(18)4-19-11-14-10(15-16-11)6-1-2-7-8(3-6)13-5-12-7/h1-3,5,9,17-18H,4H2,(H,12,13)(H,14,15,16)
InChIKeyJMEJMWOBPPMWFO-UHFFFAOYSA-N
XLogP0.75
TPSA110.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol with MolForge

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Related Compounds

[3-(3H-benzimidazol-5-yl)-5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl]-methoxyazanium
CID 144951706
5-(3H-benzimidazol-5-yl)-1H-pyrazol-3-amine
CID 82491411
2-[[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753288
5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole
CID 834033
1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 126610605
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
6-(1-ethyltriazol-4-yl)-1H-benzimidazole
CID 118693287
3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-N-hydroxy-5-(4-hydroxyphenyl)benzeneamine oxide
CID 163693585
1-[[5-(3,4-dihydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141190
3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid
CID 116852980
6-(2-chloropyrimidin-4-yl)-1H-benzimidazole
CID 116904383
2-(3H-benzimidazol-5-yl)quinoxaline
CID 126589483

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol?
The IUPAC name of 2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol (CID 146414389) is 2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol.
What is the SMILES notation for 2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol?
The canonical SMILES for 2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol is OC(O)CSc1n[nH]c(-c2ccc3nc[nH]c3c2)n1.
What is the InChIKey of 2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol?
The InChIKey is JMEJMWOBPPMWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S/c17-9(18)4-19-11-14-10(15-16-11)6-1-2-7-8(3-6)13-5-12-7/h1-3,5,9,17-18H,4H2,(H,12,13)(H,14,15,16).
What are the key properties of 2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol?
2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol has a molecular weight of 277.31 g/mol, XLogP of 0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3H-benzimidazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethane-1,1-diol is sourced from PubChem (CID 146414389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).