(3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide

C12H19N5O2S — CID 97151656

IUPAC(3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN1C[C@H](C(=O)NCCSc2nncn2C)CC1=O
InChIInChI=1S/C12H19N5O2S/c1-3-17-7-9(6-10(17)18)11(19)13-4-5-20-12-15-14-8-16(12)2/h8-9H,3-7H2,1-2H3,(H,13,19)/t9-/m1/s1
InChIKeyOCMQXZKFYWCVOJ-SECBINFHSA-N
MW297.38 g/mol
LogP-0.11
Rot. Bonds6

About (3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 97151656) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is (3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID97151656
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name(3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN1C[C@H](C(=O)NCCSc2nncn2C)CC1=O
InChIInChI=1S/C12H19N5O2S/c1-3-17-7-9(6-10(17)18)11(19)13-4-5-20-12-15-14-8-16(12)2/h8-9H,3-7H2,1-2H3,(H,13,19)/t9-/m1/s1
InChIKeyOCMQXZKFYWCVOJ-SECBINFHSA-N
XLogP-0.11
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide with MolForge

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Related Compounds

1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 86286425
(3R)-1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 99986180
(3R)-1-ethyl-5-oxo-N-(2-pyrrol-1-ylethyl)pyrrolidine-3-carboxamide
CID 97206513
(3S)-1-ethyl-5-oxo-N-(2-pyrrol-1-ylethyl)pyrrolidine-3-carboxamide
CID 97206514
1-(1,3-benzodioxole-5-carbonyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]azetidine-3-carboxamide
CID 90512678
(3S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97141011
1-ethyl-N-[3-(1-methylpyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 72916628
1-cyclopropyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-5-oxopyrrolidine-3-carboxamide
CID 50984090
(3R)-1-ethyl-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94088856
N-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 9379491
N,1-dibutyl-5-oxopyrrolidine-3-carboxamide
CID 17082476
N-(3-amino-2-hydroxy-3-oxopropyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 114152589

Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 97151656) is (3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide is CCN1C[C@H](C(=O)NCCSc2nncn2C)CC1=O.
What is the InChIKey of (3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OCMQXZKFYWCVOJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-3-17-7-9(6-10(17)18)11(19)13-4-5-20-12-15-14-8-16(12)2/h8-9H,3-7H2,1-2H3,(H,13,19)/t9-/m1/s1.
What are the key properties of (3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 297.38 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 97151656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).