4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide

C20H21N5O3S — CID 8634881

IUPAC4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide
SMILESCc1ccccc1OCc1nc(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)n[nH]1
InChIInChI=1S/C20H21N5O3S/c1-12-5-3-4-6-16(12)28-11-17-23-20(25-24-17)29-13(2)19(27)22-15-9-7-14(8-10-15)18(21)26/h3-10,13H,11H2,1-2H3,(H2,21,26)(H,22,27)(H,23,24,25)/t13-/m1/s1
InChIKeyFBJYFHCMOVOWAP-CYBMUJFWSA-N
MW411.49 g/mol
LogP2.91
Rot. Bonds8

About 4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide

4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide (PubChem CID 8634881) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide
PubChem CID8634881
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide
SMILESCc1ccccc1OCc1nc(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)n[nH]1
InChIInChI=1S/C20H21N5O3S/c1-12-5-3-4-6-16(12)28-11-17-23-20(25-24-17)29-13(2)19(27)22-15-9-7-14(8-10-15)18(21)26/h3-10,13H,11H2,1-2H3,(H2,21,26)(H,22,27)(H,23,24,25)/t13-/m1/s1
InChIKeyFBJYFHCMOVOWAP-CYBMUJFWSA-N
XLogP2.91
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 40796015
(2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8634896
(2R)-N-cyclopropyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8634877
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 24584510
4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7857191
(2S)-N-(4-ethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42121877
N-(4-ethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51318031
(2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40799088
N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24591648
ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate
CID 4266132
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 51318086
N-(3-acetylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2549427

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide (CID 8634881) is 4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide is Cc1ccccc1OCc1nc(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)n[nH]1.
What is the InChIKey of 4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide?
The InChIKey is FBJYFHCMOVOWAP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-12-5-3-4-6-16(12)28-11-17-23-20(25-24-17)29-13(2)19(27)22-15-9-7-14(8-10-15)18(21)26/h3-10,13H,11H2,1-2H3,(H2,21,26)(H,22,27)(H,23,24,25)/t13-/m1/s1.
What are the key properties of 4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide?
4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide has a molecular weight of 411.49 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide is sourced from PubChem (CID 8634881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).