cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid

C17H20N4O3S — CID 120675054

IUPACcis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccc(-n2cnnc2SCC(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C17H20N4O3S/c1-11-2-6-14(7-3-11)21-10-18-20-17(21)25-9-15(22)19-13-5-4-12(8-13)16(23)24/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,19,22)(H,23,24)/t12-,13+/m0/s1
InChIKeyXKNUDZWIGDCCCU-QWHCGFSZSA-N
MW360.44 g/mol
LogP2.04
Rot. Bonds6

About cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120675054) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120675054
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Namecis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccc(-n2cnnc2SCC(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C17H20N4O3S/c1-11-2-6-14(7-3-11)21-10-18-20-17(21)25-9-15(22)19-13-5-4-12(8-13)16(23)24/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,19,22)(H,23,24)/t12-,13+/m0/s1
InChIKeyXKNUDZWIGDCCCU-QWHCGFSZSA-N
XLogP2.04
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1S,3R)-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676940
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-3-yl)acetamide
CID 47908870
N-(cyclopropylmethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34832601
N-cycloheptyl-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31942331
ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 27902875
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2662774
N-[4-methyl-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 55711576
6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
CID 119219999
2-methyl-N'-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]propanehydrazide
CID 39909514
3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid
CID 119136976
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 33168582
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid
CID 63042737

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid (CID 120675054) is cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid is Cc1ccc(-n2cnnc2SCC(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cc1.
What is the InChIKey of cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is XKNUDZWIGDCCCU-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-11-2-6-14(7-3-11)21-10-18-20-17(21)25-9-15(22)19-13-5-4-12(8-13)16(23)24/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,19,22)(H,23,24)/t12-,13+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).