(2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide

C26H26N4O3S — CID 41190026

IUPAC(2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
SMILESCOc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccccc3-c3ccccc3)n2C)cc1
InChIInChI=1S/C26H26N4O3S/c1-18(25(31)27-23-12-8-7-11-22(23)19-9-5-4-6-10-19)34-26-29-28-24(30(26)2)17-33-21-15-13-20(32-3)14-16-21/h4-16,18H,17H2,1-3H3,(H,27,31)/t18-/m1/s1
InChIKeyNFCFREZPKPHAFN-GOSISDBHSA-N
MW474.59 g/mol
LogP5.19
Rot. Bonds9

About (2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide

(2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide (PubChem CID 41190026) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
PubChem CID41190026
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name(2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
SMILESCOc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccccc3-c3ccccc3)n2C)cc1
InChIInChI=1S/C26H26N4O3S/c1-18(25(31)27-23-12-8-7-11-22(23)19-9-5-4-6-10-19)34-26-29-28-24(30(26)2)17-33-21-15-13-20(32-3)14-16-21/h4-16,18H,17H2,1-3H3,(H,27,31)/t18-/m1/s1
InChIKeyNFCFREZPKPHAFN-GOSISDBHSA-N
XLogP5.19
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 4796609
(2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41117063
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 112785219
2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3167116
(2S)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide
CID 41082545
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 112782360
(2R)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369154
(2S)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-(2-phenylphenyl)propanamide
CID 40510794
(2S)-N-(2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2625656
(2S)-N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516164
(2R)-N-carbamoyl-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2679741
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 23913575

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide?
The IUPAC name of (2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide (CID 41190026) is (2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide?
The canonical SMILES for (2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide is COc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccccc3-c3ccccc3)n2C)cc1.
What is the InChIKey of (2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide?
The InChIKey is NFCFREZPKPHAFN-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-18(25(31)27-23-12-8-7-11-22(23)19-9-5-4-6-10-19)34-26-29-28-24(30(26)2)17-33-21-15-13-20(32-3)14-16-21/h4-16,18H,17H2,1-3H3,(H,27,31)/t18-/m1/s1.
What are the key properties of (2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide?
(2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide has a molecular weight of 474.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide is sourced from PubChem (CID 41190026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).