2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C19H18N6O2S — CID 652387

IUPAC2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cn2nnc3ccccc32)n1CCc1ccccc1
InChIInChI=1S/C19H18N6O2S/c26-18(27)13-28-19-22-21-17(24(19)11-10-14-6-2-1-3-7-14)12-25-16-9-5-4-8-15(16)20-23-25/h1-9H,10-13H2,(H,26,27)
InChIKeyHKNYAHXETQMPIN-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.49
Rot. Bonds8

About 2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 652387) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID652387
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cn2nnc3ccccc32)n1CCc1ccccc1
InChIInChI=1S/C19H18N6O2S/c26-18(27)13-28-19-22-21-17(24(19)11-10-14-6-2-1-3-7-14)12-25-16-9-5-4-8-15(16)20-23-25/h1-9H,10-13H2,(H,26,27)
InChIKeyHKNYAHXETQMPIN-UHFFFAOYSA-N
XLogP2.49
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

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[2-(Benzylthio)-1H-benzimidazol-1-yl]acetic acid
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2-[[5-(1-Benzotriazolylmethyl)-4-methyl-1,2,4-triazol-3-yl]thio]-1-(2-fluorophenyl)ethanone
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(1-Benzyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid
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ethyl 2-{[5-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
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3-(1H-1,2,3-benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
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1-Benzyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzimidazole
CID 1105872
{2-[(2-phenylethyl)sulfanyl]-1H-benzimidazol-1-yl}acetic acid
CID 810849
2-[2-(3-Phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid
CID 11500800
Methyl 2-[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-ylt hio]acetate
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 652387) is 2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(Cn2nnc3ccccc32)n1CCc1ccccc1.
What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HKNYAHXETQMPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c26-18(27)13-28-19-22-21-17(24(19)11-10-14-6-2-1-3-7-14)12-25-16-9-5-4-8-15(16)20-23-25/h1-9H,10-13H2,(H,26,27).
What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 394.46 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 652387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).