dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium

C22H28N5OS+ — CID 7815472

IUPACdimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium
SMILESCc1ccccc1-c1nnc(SCC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)n1C
InChIInChI=1S/C22H27N5OS/c1-16-10-8-9-13-18(16)21-24-25-22(27(21)4)29-15-20(28)23-14-19(26(2)3)17-11-6-5-7-12-17/h5-13,19H,14-15H2,1-4H3,(H,23,28)/p+1/t19-/m0/s1
InChIKeyPMCHUXLHXDHRCG-IBGZPJMESA-O
MW410.57 g/mol
LogP1.88
Rot. Bonds8

About dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium

dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium (PubChem CID 7815472) has the molecular formula C22H28N5OS+ and a molecular weight of 410.57 g/mol. Its IUPAC name is dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium
PubChem CID7815472
Molecular FormulaC22H28N5OS+
Molecular Weight410.57 g/mol
Exact Mass410.20
IUPAC Namedimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium
SMILESCc1ccccc1-c1nnc(SCC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)n1C
InChIInChI=1S/C22H27N5OS/c1-16-10-8-9-13-18(16)21-24-25-22(27(21)4)29-15-20(28)23-14-19(26(2)3)17-11-6-5-7-12-17/h5-13,19H,14-15H2,1-4H3,(H,23,28)/p+1/t19-/m0/s1
InChIKeyPMCHUXLHXDHRCG-IBGZPJMESA-O
XLogP1.88
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7556362
N-ethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18078110
dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium
CID 8787346
dimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium
CID 7418203
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8538530
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 994769
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952093
4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1316075
N-[(1S)-1-(2-bromophenyl)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40920211
N-[(2S)-1-methoxypropan-2-yl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7897708
N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40750135

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium?
The IUPAC name of dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium (CID 7815472) is dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium.
What is the SMILES notation for dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium?
The canonical SMILES for dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium is Cc1ccccc1-c1nnc(SCC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)n1C.
What is the InChIKey of dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium?
The InChIKey is PMCHUXLHXDHRCG-IBGZPJMESA-O. The full InChI is InChI=1S/C22H27N5OS/c1-16-10-8-9-13-18(16)21-24-25-22(27(21)4)29-15-20(28)23-14-19(26(2)3)17-11-6-5-7-12-17/h5-13,19H,14-15H2,1-4H3,(H,23,28)/p+1/t19-/m0/s1.
What are the key properties of dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium?
dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium has a molecular weight of 410.57 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium is sourced from PubChem (CID 7815472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).