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

C16H20N4O3S — CID 119136976

IUPAC3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid
SMILESCc1ccc(-n2cnnc2SCC(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H20N4O3S/c1-10(2)14(15(22)23)18-13(21)8-24-16-19-17-9-20(16)12-6-4-11(3)5-7-12/h4-7,9-10,14H,8H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyJTIWTTUKSVJWDP-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.89
Rot. Bonds7

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

3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid (PubChem CID 119136976) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid
PubChem CID119136976
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid
SMILESCc1ccc(-n2cnnc2SCC(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C16H20N4O3S/c1-10(2)14(15(22)23)18-13(21)8-24-16-19-17-9-20(16)12-6-4-11(3)5-7-12/h4-7,9-10,14H,8H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyJTIWTTUKSVJWDP-UHFFFAOYSA-N
XLogP1.89
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-methyl-N'-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]propanehydrazide
CID 39909514
(E)-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hex-4-enoic acid
CID 120694217
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25332013
2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 43092998
N-(1,1-diphenylethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56522677
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17484977
N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140
N-(cyclopropylmethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34832601
6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
CID 119219999
2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 39131822
N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55547174
N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34392141

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid (CID 119136976) is 3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid is Cc1ccc(-n2cnnc2SCC(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid?
The InChIKey is JTIWTTUKSVJWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10(2)14(15(22)23)18-13(21)8-24-16-19-17-9-20(16)12-6-4-11(3)5-7-12/h4-7,9-10,14H,8H2,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid?
3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid has a molecular weight of 348.43 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 119136976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).