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

C13H18N4O3S — CID 43410203

IUPACmethyl 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C13H18N4O3S/c1-20-12(19)10-3-2-6-16(10)11(18)7-21-13-15-14-8-17(13)9-4-5-9/h8-10H,2-7H2,1H3
InChIKeyBSVDHZZKNBKTSX-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.87
Rot. Bonds5

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

methyl 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 43410203) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate
PubChem CID43410203
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Namemethyl 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CSc1nncn1C1CC1
InChIInChI=1S/C13H18N4O3S/c1-20-12(19)10-3-2-6-16(10)11(18)7-21-13-15-14-8-17(13)9-4-5-9/h8-10H,2-7H2,1H3
InChIKeyBSVDHZZKNBKTSX-UHFFFAOYSA-N
XLogP0.87
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.87
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-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate (CID 43410203) is methyl 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)CSc1nncn1C1CC1.
What is the InChIKey of methyl 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is BSVDHZZKNBKTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-20-12(19)10-3-2-6-16(10)11(18)7-21-13-15-14-8-17(13)9-4-5-9/h8-10H,2-7H2,1H3.
What are the key properties of methyl 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 0.87, 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-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 43410203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).