2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H13N3O2S — CID 66408874

IUPAC2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1CC1Cc2ccccc21
InChIInChI=1S/C13H13N3O2S/c17-12(18)7-19-13-15-14-8-16(13)6-10-5-9-3-1-2-4-11(9)10/h1-4,8,10H,5-7H2,(H,17,18)
InChIKeyJGAFNHRUCDDZJZ-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.79
Rot. Bonds5

About 2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 66408874) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID66408874
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1CC1Cc2ccccc21
InChIInChI=1S/C13H13N3O2S/c17-12(18)7-19-13-15-14-8-16(13)6-10-5-9-3-1-2-4-11(9)10/h1-4,8,10H,5-7H2,(H,17,18)
InChIKeyJGAFNHRUCDDZJZ-UHFFFAOYSA-N
XLogP1.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62986994
2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392647
2-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29064993
2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43552920
2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065383
2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065460
2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61410491
5-(aminomethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)triazole-4-carboxylic acid
CID 103121960
2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63306275
2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62314299
2-[[4-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555112
2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148552

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 66408874) is 2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nncn1CC1Cc2ccccc21.
What is the InChIKey of 2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JGAFNHRUCDDZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c17-12(18)7-19-13-15-14-8-16(13)6-10-5-9-3-1-2-4-11(9)10/h1-4,8,10H,5-7H2,(H,17,18).
What are the key properties of 2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 275.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 66408874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).