propan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H21N3O3S — CID 647636

IUPACpropan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-14(2)26-18(25)13-27-20-22-21-19(16-8-10-17(24)11-9-16)23(20)12-15-6-4-3-5-7-15/h3-11,14,24H,12-13H2,1-2H3
InChIKeyLHWVCUZRHYDQSN-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.74
Rot. Bonds7

About propan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

propan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 647636) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is propan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID647636
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Namepropan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-14(2)26-18(25)13-27-20-22-21-19(16-8-10-17(24)11-9-16)23(20)12-15-6-4-3-5-7-15/h3-11,14,24H,12-13H2,1-2H3
InChIKeyLHWVCUZRHYDQSN-UHFFFAOYSA-N
XLogP3.74
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

3-(4-Methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228108
4-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 865786
Ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 647162
2-[4-Benzyl-5-(2-morpholin-4-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-phenol
CID 649060
[5-(2-Hydroxy-phenyl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 653578
2-((5-(4-methoxyphenyl)-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 726825
N-benzyl-2-((4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1253378
2-{[4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2208276
{[4-benzyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 2219933
2-{5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazol-3-ylthio}propanoic acid
CID 3168539
2-[[4-Benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3170242
2-[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 4264330

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 647636) is propan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)OC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is LHWVCUZRHYDQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-14(2)26-18(25)13-27-20-22-21-19(16-8-10-17(24)11-9-16)23(20)12-15-6-4-3-5-7-15/h3-11,14,24H,12-13H2,1-2H3.
What are the key properties of propan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 383.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 647636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).