2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H17N3O2S — CID 39398041

IUPAC2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cc1nnc(SCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C14H17N3O2S/c1-10(2)8-12-15-16-14(20-9-13(18)19)17(12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKeyCDZQGYDQICDDQF-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.64
Rot. Bonds6

About 2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 39398041) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID39398041
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)Cc1nnc(SCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C14H17N3O2S/c1-10(2)8-12-15-16-14(20-9-13(18)19)17(12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKeyCDZQGYDQICDDQF-UHFFFAOYSA-N
XLogP2.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-(2-hydroxyphenyl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50965747
2-[(5-pentan-3-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391738
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 856461
2-[[5-(cyclohexylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91484468
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4713754
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154740
2-[[5-[(1R)-1-methoxypropyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95122986
2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074434
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 39398041) is 2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)Cc1nnc(SCC(=O)O)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CDZQGYDQICDDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10(2)8-12-15-16-14(20-9-13(18)19)17(12)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 291.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 39398041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).