(3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide

C16H21N5O2S — CID 166206922

IUPAC(3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide
SMILESCC(C)n1cnnc1SCC(=O)N[C@H](CC(N)=O)c1ccccc1
InChIInChI=1S/C16H21N5O2S/c1-11(2)21-10-18-20-16(21)24-9-15(23)19-13(8-14(17)22)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H2,17,22)(H,19,23)/t13-/m1/s1
InChIKeyUHCOBYYRSYIROI-CYBMUJFWSA-N
MW347.44 g/mol
LogP1.68
Rot. Bonds8

About (3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide

(3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide (PubChem CID 166206922) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is (3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide
PubChem CID166206922
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name(3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide
SMILESCC(C)n1cnnc1SCC(=O)N[C@H](CC(N)=O)c1ccccc1
InChIInChI=1S/C16H21N5O2S/c1-11(2)21-10-18-20-16(21)24-9-15(23)19-13(8-14(17)22)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H2,17,22)(H,19,23)/t13-/m1/s1
InChIKeyUHCOBYYRSYIROI-CYBMUJFWSA-N
XLogP1.68
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide with MolForge

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Related Compounds

N-(3,3-diphenylpropyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352411
2-[2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
CID 8601354
(2S)-3,3-dimethyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 61144774
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46672571
N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7352452
(2S)-3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
CID 61172904
N'-acetyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7675458
2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 80539196
N'-benzyl-N'-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 39476767
N-(4-propan-2-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675740
N-[(2S)-2-hydroxypropyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 83029926
N-(methylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352435

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide?
The IUPAC name of (3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide (CID 166206922) is (3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for (3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide?
The canonical SMILES for (3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide is CC(C)n1cnnc1SCC(=O)N[C@H](CC(N)=O)c1ccccc1.
What is the InChIKey of (3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide?
The InChIKey is UHCOBYYRSYIROI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-11(2)21-10-18-20-16(21)24-9-15(23)19-13(8-14(17)22)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H2,17,22)(H,19,23)/t13-/m1/s1.
What are the key properties of (3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide?
(3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide has a molecular weight of 347.44 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 166206922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).