(2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate

C23H24ClN4O4S- — CID 2392877

IUPAC(2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate
SMILESCCOc1ccc(-n2c(SCC(=O)N[C@@H](C(=O)[O-])C(C)C)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C23H25ClN4O4S/c1-4-32-16-11-9-15(10-12-16)28-21(17-7-5-6-8-18(17)24)26-27-23(28)33-13-19(29)25-20(14(2)3)22(30)31/h5-12,14,20H,4,13H2,1-3H3,(H,25,29)(H,30,31)/p-1/t20-/m1/s1
InChIKeyLKJMDYRXQUIOBX-HXUWFJFHSA-M
MW487.99 g/mol
LogP2.97
Rot. Bonds10

About (2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate

(2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate (PubChem CID 2392877) has the molecular formula C23H24ClN4O4S- and a molecular weight of 487.99 g/mol. Its IUPAC name is (2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate
PubChem CID2392877
Molecular FormulaC23H24ClN4O4S-
Molecular Weight487.99 g/mol
Exact Mass487.12
IUPAC Name(2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate
SMILESCCOc1ccc(-n2c(SCC(=O)N[C@@H](C(=O)[O-])C(C)C)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C23H25ClN4O4S/c1-4-32-16-11-9-15(10-12-16)28-21(17-7-5-6-8-18(17)24)26-27-23(28)33-13-19(29)25-20(14(2)3)22(30)31/h5-12,14,20H,4,13H2,1-3H3,(H,25,29)(H,30,31)/p-1/t20-/m1/s1
InChIKeyLKJMDYRXQUIOBX-HXUWFJFHSA-M
XLogP2.97
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2387878
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2039478
N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2403269
N-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3711074
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2040504
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 27696339
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154564
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3996732
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 5131069
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2549972
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2549969
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2549932

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate?
The IUPAC name of (2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate (CID 2392877) is (2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for (2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate is CCOc1ccc(-n2c(SCC(=O)N[C@@H](C(=O)[O-])C(C)C)nnc2-c2ccccc2Cl)cc1.
What is the InChIKey of (2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate?
The InChIKey is LKJMDYRXQUIOBX-HXUWFJFHSA-M. The full InChI is InChI=1S/C23H25ClN4O4S/c1-4-32-16-11-9-15(10-12-16)28-21(17-7-5-6-8-18(17)24)26-27-23(28)33-13-19(29)25-20(14(2)3)22(30)31/h5-12,14,20H,4,13H2,1-3H3,(H,25,29)(H,30,31)/p-1/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate?
(2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate has a molecular weight of 487.99 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 2392877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).