methyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate

C13H20N4O3S — CID 43431170

IUPACmethyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CSc1nncn1C(C)C
InChIInChI=1S/C13H20N4O3S/c1-9(2)17-8-14-15-13(17)21-7-11(18)16-6-4-5-10(16)12(19)20-3/h8-10H,4-7H2,1-3H3
InChIKeySDCHOEJHZSDQCS-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.12
Rot. Bonds5

About methyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate

methyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 43431170) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is methyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate
PubChem CID43431170
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Namemethyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CSc1nncn1C(C)C
InChIInChI=1S/C13H20N4O3S/c1-9(2)17-8-14-15-13(17)21-7-11(18)16-6-4-5-10(16)12(19)20-3/h8-10H,4-7H2,1-3H3
InChIKeySDCHOEJHZSDQCS-UHFFFAOYSA-N
XLogP1.12
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate (CID 43431170) is methyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)CSc1nncn1C(C)C.
What is the InChIKey of methyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is SDCHOEJHZSDQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-9(2)17-8-14-15-13(17)21-7-11(18)16-6-4-5-10(16)12(19)20-3/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 312.40 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 43431170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).