4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one

C17H23N5O3S — CID 27269906

IUPAC4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n[nH]c1=O
InChIInChI=1S/C17H23N5O3S/c1-2-3-8-22-16(25)19-20-17(22)26-11-14(23)12-9-13(18-10-12)15(24)21-6-4-5-7-21/h9-10,18H,2-8,11H2,1H3,(H,19,25)
InChIKeyONSUUIVVBZVJQM-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.91
Rot. Bonds8

About 4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one

4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 27269906) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID27269906
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n[nH]c1=O
InChIInChI=1S/C17H23N5O3S/c1-2-3-8-22-16(25)19-20-17(22)26-11-14(23)12-9-13(18-10-12)15(24)21-6-4-5-7-21/h9-10,18H,2-8,11H2,1H3,(H,19,25)
InChIKeyONSUUIVVBZVJQM-UHFFFAOYSA-N
XLogP1.91
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 27269906) is 4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one is CCCCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n[nH]c1=O.
What is the InChIKey of 4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is ONSUUIVVBZVJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-2-3-8-22-16(25)19-20-17(22)26-11-14(23)12-9-13(18-10-12)15(24)21-6-4-5-7-21/h9-10,18H,2-8,11H2,1H3,(H,19,25).
What are the key properties of 4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 377.47 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 27269906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).