2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

C14H24N4OS — CID 855223

IUPAC2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCCn1c(SCC(=O)N2CCCC2)nnc1C(C)C
InChIInChI=1S/C14H24N4OS/c1-4-7-18-13(11(2)3)15-16-14(18)20-10-12(19)17-8-5-6-9-17/h11H,4-10H2,1-3H3
InChIKeyUADPGWWKCNYCPQ-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.53
Rot. Bonds6

About 2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 855223) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID855223
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCCn1c(SCC(=O)N2CCCC2)nnc1C(C)C
InChIInChI=1S/C14H24N4OS/c1-4-7-18-13(11(2)3)15-16-14(18)20-10-12(19)17-8-5-6-9-17/h11H,4-10H2,1-3H3
InChIKeyUADPGWWKCNYCPQ-UHFFFAOYSA-N
XLogP2.53
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 855223) is 2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is CCCn1c(SCC(=O)N2CCCC2)nnc1C(C)C.
What is the InChIKey of 2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is UADPGWWKCNYCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-4-7-18-13(11(2)3)15-16-14(18)20-10-12(19)17-8-5-6-9-17/h11H,4-10H2,1-3H3.
What are the key properties of 2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 296.44 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 855223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).