(2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide

C21H22N4O2S — CID 7420798

IUPAC(2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
SMILESC=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H22N4O2S/c1-4-14-25-16(3)23-24-21(25)28-15(2)20(26)22-17-10-12-19(13-11-17)27-18-8-6-5-7-9-18/h4-13,15H,1,14H2,2-3H3,(H,22,26)/t15-/m0/s1
InChIKeyFNJFIHXNMGSEJN-HNNXBMFYSA-N
MW394.50 g/mol
LogP4.68
Rot. Bonds8

About (2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide

(2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide (PubChem CID 7420798) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
PubChem CID7420798
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
SMILESC=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H22N4O2S/c1-4-14-25-16(3)23-24-21(25)28-15(2)20(26)22-17-10-12-19(13-11-17)27-18-8-6-5-7-9-18/h4-13,15H,1,14H2,2-3H3,(H,22,26)/t15-/m0/s1
InChIKeyFNJFIHXNMGSEJN-HNNXBMFYSA-N
XLogP4.68
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25409442
(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7168890
N-(3-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46618393
4-[[(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7168911
4-[[(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7168912
N-(3-chloro-4-methoxyphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17442471
(2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7516013
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112783110
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 42970717
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782487
2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 44640427
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 1151556

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide (CID 7420798) is (2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide is C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide?
The InChIKey is FNJFIHXNMGSEJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-4-14-25-16(3)23-24-21(25)28-15(2)20(26)22-17-10-12-19(13-11-17)27-18-8-6-5-7-9-18/h4-13,15H,1,14H2,2-3H3,(H,22,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide?
(2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide has a molecular weight of 394.50 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide is sourced from PubChem (CID 7420798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).