2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid

C17H21ClN4O3S — CID 120977851

IUPAC2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSc1nncn1C(C)C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O3S/c1-4-17(15(24)25,12-5-7-13(18)8-6-12)20-14(23)9-26-16-21-19-10-22(16)11(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyHAIBPDGHUUVMOH-UHFFFAOYSA-N
MW396.90 g/mol
LogP3.11
Rot. Bonds8

About 2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid

2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (PubChem CID 120977851) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
PubChem CID120977851
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSc1nncn1C(C)C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O3S/c1-4-17(15(24)25,12-5-7-13(18)8-6-12)20-14(23)9-26-16-21-19-10-22(16)11(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyHAIBPDGHUUVMOH-UHFFFAOYSA-N
XLogP3.11
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid with MolForge

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Related Compounds

N-(2-methylbutan-2-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42124445
N-(4-propan-2-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675740
N'-acetyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7675458
2-[ethyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 62819300
(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-(2,3-dihydroxypropyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 66176836
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 7978076
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 7978073
(2S)-3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
CID 61172904
N-(methylcarbamoyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352435
N-[(2S)-2-hydroxypropyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 83029926

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (CID 120977851) is 2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is CCC(NC(=O)CSc1nncn1C(C)C)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
The InChIKey is HAIBPDGHUUVMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-4-17(15(24)25,12-5-7-13(18)8-6-12)20-14(23)9-26-16-21-19-10-22(16)11(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?
2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid has a molecular weight of 396.90 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 120977851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).