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

C18H16N6O3S — CID 648189

IUPAC2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-n2c(Cn3nnc4ccccc43)nnc2SCC(=O)O)cc1
InChIInChI=1S/C18H16N6O3S/c1-27-13-8-6-12(7-9-13)24-16(20-21-18(24)28-11-17(25)26)10-23-15-5-3-2-4-14(15)19-22-23/h2-9H,10-11H2,1H3,(H,25,26)
InChIKeyZRUBJKZIHHVZQD-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.25
Rot. Bonds7

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

2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 648189) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID648189
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-n2c(Cn3nnc4ccccc43)nnc2SCC(=O)O)cc1
InChIInChI=1S/C18H16N6O3S/c1-27-13-8-6-12(7-9-13)24-16(20-21-18(24)28-11-17(25)26)10-23-15-5-3-2-4-14(15)19-22-23/h2-9H,10-11H2,1H3,(H,25,26)
InChIKeyZRUBJKZIHHVZQD-UHFFFAOYSA-N
XLogP2.25
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
2-[[5-(2-bromophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1163987
2-[[5-[(1S)-1-methoxyethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95147754
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17136910
2-[[4-(4-bromophenyl)-5-(indolo[3,2-b]quinoxalin-6-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3088140
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391720
2-[[5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391711
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1156444
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3590215
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 39398041
2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169804

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 648189) is 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccc(-n2c(Cn3nnc4ccccc43)nnc2SCC(=O)O)cc1.
What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZRUBJKZIHHVZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-27-13-8-6-12(7-9-13)24-16(20-21-18(24)28-11-17(25)26)10-23-15-5-3-2-4-14(15)19-22-23/h2-9H,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 396.43 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 648189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).