methyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C17H18N4O3S — CID 97196740

IUPACmethyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@@H](CSc2nc(C3CC3)n(-c3ccccc3)n2)C1
InChIInChI=1S/C17H18N4O3S/c1-23-16(22)14-9-13(24-20-14)10-25-17-18-15(11-7-8-11)21(19-17)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3/t13-/m1/s1
InChIKeyDVGDGILVKBOFNO-CYBMUJFWSA-N
MW358.42 g/mol
LogP2.55
Rot. Bonds6

About methyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

methyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 97196740) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID97196740
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Namemethyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCOC(=O)C1=NO[C@@H](CSc2nc(C3CC3)n(-c3ccccc3)n2)C1
InChIInChI=1S/C17H18N4O3S/c1-23-16(22)14-9-13(24-20-14)10-25-17-18-15(11-7-8-11)21(19-17)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3/t13-/m1/s1
InChIKeyDVGDGILVKBOFNO-CYBMUJFWSA-N
XLogP2.55
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 97196740) is methyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is COC(=O)C1=NO[C@@H](CSc2nc(C3CC3)n(-c3ccccc3)n2)C1.
What is the InChIKey of methyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is DVGDGILVKBOFNO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-23-16(22)14-9-13(24-20-14)10-25-17-18-15(11-7-8-11)21(19-17)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3/t13-/m1/s1.
What are the key properties of methyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
methyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 97196740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).