(2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H23ClN4O2S — CID 2409555

IUPAC(2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2)n1-c1ccc(C)cc1
InChIInChI=1S/C25H23ClN4O2S/c1-16-11-13-20(14-12-16)30-23(21-9-4-5-10-22(21)32-3)28-29-25(30)33-17(2)24(31)27-19-8-6-7-18(26)15-19/h4-15,17H,1-3H3,(H,27,31)/t17-/m1/s1
InChIKeyJWEIHGLNJICUPW-QGZVFWFLSA-N
MW479.01 g/mol
LogP6.02
Rot. Bonds7

About (2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2409555) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is (2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2409555
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC Name(2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2)n1-c1ccc(C)cc1
InChIInChI=1S/C25H23ClN4O2S/c1-16-11-13-20(14-12-16)30-23(21-9-4-5-10-22(21)32-3)28-29-25(30)33-17(2)24(31)27-19-8-6-7-18(26)15-19/h4-15,17H,1-3H3,(H,27,31)/t17-/m1/s1
InChIKeyJWEIHGLNJICUPW-QGZVFWFLSA-N
XLogP6.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3138480
(2R)-N-(3-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2409487
2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 24604117
N-[(2-methoxyphenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014941
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3984868
(2S)-N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2108628
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46622697
(2S)-N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690279
(2S)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 7961899
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3140948
(2R)-N-(3-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7897453
N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78765954

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2409555) is (2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2)n1-c1ccc(C)cc1.
What is the InChIKey of (2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is JWEIHGLNJICUPW-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-16-11-13-20(14-12-16)30-23(21-9-4-5-10-22(21)32-3)28-29-25(30)33-17(2)24(31)27-19-8-6-7-18(26)15-19/h4-15,17H,1-3H3,(H,27,31)/t17-/m1/s1.
What are the key properties of (2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 479.01 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2409555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).