(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone

C20H19Cl2N5O2S — CID 40791553

IUPAC(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
SMILESNn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H19Cl2N5O2S/c21-14-6-7-16(22)15(12-14)18-24-25-20(27(18)23)30-17(13-4-2-1-3-5-13)19(28)26-8-10-29-11-9-26/h1-7,12,17H,8-11,23H2/t17-/m0/s1
InChIKeyMIZRGXXCKQYIHQ-KRWDZBQOSA-N
MW464.38 g/mol
LogP3.66
Rot. Bonds5

About (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone

(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone (PubChem CID 40791553) has the molecular formula C20H19Cl2N5O2S and a molecular weight of 464.38 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
PubChem CID40791553
Molecular FormulaC20H19Cl2N5O2S
Molecular Weight464.38 g/mol
Exact Mass463.06
IUPAC Name(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
SMILESNn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H19Cl2N5O2S/c21-14-6-7-16(22)15(12-14)18-24-25-20(27(18)23)30-17(13-4-2-1-3-5-13)19(28)26-8-10-29-11-9-26/h1-7,12,17H,8-11,23H2/t17-/m0/s1
InChIKeyMIZRGXXCKQYIHQ-KRWDZBQOSA-N
XLogP3.66
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7582446
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 78811996
(2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40657342
(2S)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 41242828
(2S)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41061712
(2R)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 41083797
(2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7915695
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7582582
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 16563869
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 7703409
7-chloro-2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 40811720
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 17444785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
The IUPAC name of (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone (CID 40791553) is (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone.
What is the SMILES notation for (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
The canonical SMILES for (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone is Nn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cc(Cl)ccc1Cl.
What is the InChIKey of (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
The InChIKey is MIZRGXXCKQYIHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2S/c21-14-6-7-16(22)15(12-14)18-24-25-20(27(18)23)30-17(13-4-2-1-3-5-13)19(28)26-8-10-29-11-9-26/h1-7,12,17H,8-11,23H2/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone has a molecular weight of 464.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone is sourced from PubChem (CID 40791553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).