2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C16H18N4O4S — CID 95228409

IUPAC2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1-n1c(SCC(=O)O)nnc1[C@H]1CC(=O)N(C)C1
InChIInChI=1S/C16H18N4O4S/c1-19-8-10(7-13(19)21)15-17-18-16(25-9-14(22)23)20(15)11-5-3-4-6-12(11)24-2/h3-6,10H,7-9H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeySVRWOHFDFDGDQP-JTQLQIEISA-N
MW362.41 g/mol
LogP1.40
Rot. Bonds6

About 2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 95228409) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID95228409
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1-n1c(SCC(=O)O)nnc1[C@H]1CC(=O)N(C)C1
InChIInChI=1S/C16H18N4O4S/c1-19-8-10(7-13(19)21)15-17-18-16(25-9-14(22)23)20(15)11-5-3-4-6-12(11)24-2/h3-6,10H,7-9H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeySVRWOHFDFDGDQP-JTQLQIEISA-N
XLogP1.40
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-cyclopropyl-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50968932
2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95229034
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
2-[1-(2-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404880
2-[[5-amino-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572602
2-[[4-(2-methoxy-5-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074601
2-[[5-amino-4-(4-fluoro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573511
2-[[5-[(2-methoxyphenoxy)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176924
2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43329091
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 7124239
2-[[5-(furan-2-yl)-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50961940
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27940495

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 95228409) is 2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccccc1-n1c(SCC(=O)O)nnc1[C@H]1CC(=O)N(C)C1.
What is the InChIKey of 2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SVRWOHFDFDGDQP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-19-8-10(7-13(19)21)15-17-18-16(25-9-14(22)23)20(15)11-5-3-4-6-12(11)24-2/h3-6,10H,7-9H2,1-2H3,(H,22,23)/t10-/m0/s1.
What are the key properties of 2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 362.41 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyphenyl)-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 95228409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).