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

C22H21N5O2S2 — CID 135995184

IUPAC1-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)propan-2-one
SMILESCCc1nnc(CC(=O)CSc2nnc(-c3ccc(O)cc3)n2Cc2ccccc2)s1
InChIInChI=1S/C22H21N5O2S2/c1-2-19-23-24-20(31-19)12-18(29)14-30-22-26-25-21(16-8-10-17(28)11-9-16)27(22)13-15-6-4-3-5-7-15/h3-11,28H,2,12-14H2,1H3
InChIKeyRBWGPDGHYBAIIN-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.02
Rot. Bonds9

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

1-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)propan-2-one (PubChem CID 135995184) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 1-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)propan-2-one
PubChem CID135995184
Molecular FormulaC22H21N5O2S2
Molecular Weight451.58 g/mol
Exact Mass451.11
IUPAC Name1-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)propan-2-one
SMILESCCc1nnc(CC(=O)CSc2nnc(-c3ccc(O)cc3)n2Cc2ccccc2)s1
InChIInChI=1S/C22H21N5O2S2/c1-2-19-23-24-20(31-19)12-18(29)14-30-22-26-25-21(16-8-10-17(28)11-9-16)27(22)13-15-6-4-3-5-7-15/h3-11,28H,2,12-14H2,1H3
InChIKeyRBWGPDGHYBAIIN-UHFFFAOYSA-N
XLogP4.02
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 653712
2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3168253
ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate
CID 3168130
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
2-[[4-benzyl-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 20896466
1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one
CID 561163
2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43813030
N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568918
4-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7503609
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 29198713
1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 2586019
propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7988763

Frequently Asked Questions

What is the IUPAC name of 1-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)propan-2-one?
The IUPAC name of 1-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)propan-2-one (CID 135995184) is 1-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)propan-2-one?
The canonical SMILES for 1-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)propan-2-one is CCc1nnc(CC(=O)CSc2nnc(-c3ccc(O)cc3)n2Cc2ccccc2)s1.
What is the InChIKey of 1-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)propan-2-one?
The InChIKey is RBWGPDGHYBAIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-2-19-23-24-20(31-19)12-18(29)14-30-22-26-25-21(16-8-10-17(28)11-9-16)27(22)13-15-6-4-3-5-7-15/h3-11,28H,2,12-14H2,1H3.
What are the key properties of 1-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)propan-2-one?
1-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)propan-2-one has a molecular weight of 451.58 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)propan-2-one is sourced from PubChem (CID 135995184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).