N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C17H21N5O3S — CID 108810536

IUPACN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCSc1n[nH]c(NC(=O)C2CC(=O)N(c3cc(C)ccc3OC)C2)n1
InChIInChI=1S/C17H21N5O3S/c1-4-26-17-19-16(20-21-17)18-15(24)11-8-14(23)22(9-11)12-7-10(2)5-6-13(12)25-3/h5-7,11H,4,8-9H2,1-3H3,(H2,18,19,20,21,24)
InChIKeyOMMAVYWFJWSJDD-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.23
Rot. Bonds6

About N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 108810536) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID108810536
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCSc1n[nH]c(NC(=O)C2CC(=O)N(c3cc(C)ccc3OC)C2)n1
InChIInChI=1S/C17H21N5O3S/c1-4-26-17-19-16(20-21-17)18-15(24)11-8-14(23)22(9-11)12-7-10(2)5-6-13(12)25-3/h5-7,11H,4,8-9H2,1-3H3,(H2,18,19,20,21,24)
InChIKeyOMMAVYWFJWSJDD-UHFFFAOYSA-N
XLogP2.23
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1H-indazol-6-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108788368
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CID 92626405
1-(1,3-benzodioxol-5-yl)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108733164
N-(2-hydroxy-5-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108801213
1-(2-methoxy-5-methylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17191964
(3S)-1-(2-methoxy-5-methylphenyl)-N-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 94179751
N-(2,6-dichlorophenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188236
(3S)-N-(2-chloro-4-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8885963
1-(2-methoxy-5-methylphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119501870
N-(2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78823927
1-(2-methoxy-5-methylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 17019101
(3R)-N-[(3R)-2,3-dimethyl-3,4-dihydropyrazol-5-yl]-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 108810536) is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide is CCSc1n[nH]c(NC(=O)C2CC(=O)N(c3cc(C)ccc3OC)C2)n1.
What is the InChIKey of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OMMAVYWFJWSJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-4-26-17-19-16(20-21-17)18-15(24)11-8-14(23)22(9-11)12-7-10(2)5-6-13(12)25-3/h5-7,11H,4,8-9H2,1-3H3,(H2,18,19,20,21,24).
What are the key properties of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108810536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).