(2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H24N4O3S — CID 2613669

IUPAC(2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(N)=O
InChIInChI=1S/C21H24N4O3S/c1-15(20(22)26)29-21-24-23-19(25(21)12-13-27-2)14-28-18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H2,22,26)/t15-/m1/s1
InChIKeyZCDFATSHJJYPIS-OAHLLOKOSA-N
MW412.52 g/mol
LogP3.14
Rot. Bonds10

About (2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2613669) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is (2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2613669
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name(2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(N)=O
InChIInChI=1S/C21H24N4O3S/c1-15(20(22)26)29-21-24-23-19(25(21)12-13-27-2)14-28-18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H2,22,26)/t15-/m1/s1
InChIKeyZCDFATSHJJYPIS-OAHLLOKOSA-N
XLogP3.14
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2613669) is (2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is COCCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(N)=O.
What is the InChIKey of (2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ZCDFATSHJJYPIS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15(20(22)26)29-21-24-23-19(25(21)12-13-27-2)14-28-18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H2,22,26)/t15-/m1/s1.
What are the key properties of (2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 412.52 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2613669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).