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

C15H19N3O2S — CID 115392659

IUPAC2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1C(C)(C)c1ccccc1
InChIInChI=1S/C15H19N3O2S/c1-4-18-13(16-17-14(18)21-10-12(19)20)15(2,3)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,19,20)
InChIKeyTTWWVXVBGDEPJC-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.80
Rot. Bonds6

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

2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392659) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392659
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1C(C)(C)c1ccccc1
InChIInChI=1S/C15H19N3O2S/c1-4-18-13(16-17-14(18)21-10-12(19)20)15(2,3)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,19,20)
InChIKeyTTWWVXVBGDEPJC-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,4-diethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-amine
CID 112596935
2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 23823415
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-[[5-tert-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300901
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-[[5-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60902600
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075244
2-[[4-ethyl-5-(2-fluoro-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392533
2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263255
N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154390
2-[[4-ethyl-5-[methyl(propyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646056
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392659) is 2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1C(C)(C)c1ccccc1.
What is the InChIKey of 2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is TTWWVXVBGDEPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-18-13(16-17-14(18)21-10-12(19)20)15(2,3)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,19,20).
What are the key properties of 2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).