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

C13H21N5O2S — CID 108756522

IUPAC1-tert-butyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCSc1n[nH]c(NC(=O)C2CC(=O)N(C(C)(C)C)C2)n1
InChIInChI=1S/C13H21N5O2S/c1-5-21-12-15-11(16-17-12)14-10(20)8-6-9(19)18(7-8)13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,15,16,17,20)
InChIKeyCNBVIIQVEVDTCW-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.50
Rot. Bonds4

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

1-tert-butyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 108756522) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-tert-butyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID108756522
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name1-tert-butyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCSc1n[nH]c(NC(=O)C2CC(=O)N(C(C)(C)C)C2)n1
InChIInChI=1S/C13H21N5O2S/c1-5-21-12-15-11(16-17-12)14-10(20)8-6-9(19)18(7-8)13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,15,16,17,20)
InChIKeyCNBVIIQVEVDTCW-UHFFFAOYSA-N
XLogP1.50
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide (CID 108756522) is 1-tert-butyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide is CCSc1n[nH]c(NC(=O)C2CC(=O)N(C(C)(C)C)C2)n1.
What is the InChIKey of 1-tert-butyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CNBVIIQVEVDTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-5-21-12-15-11(16-17-12)14-10(20)8-6-9(19)18(7-8)13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,15,16,17,20).
What are the key properties of 1-tert-butyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108756522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).