4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

C17H27N5OS — CID 50974838

IUPAC4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(Cc3nc(C(C)C)cs3)CC2)n[nH]c1=O
InChIInChI=1S/C17H27N5OS/c1-4-22-15(19-20-17(22)23)9-13-5-7-21(8-6-13)10-16-18-14(11-24-16)12(2)3/h11-13H,4-10H2,1-3H3,(H,20,23)
InChIKeyINCYZVKATFFXKP-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.63
Rot. Bonds6

About 4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50974838) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID50974838
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC Name4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(Cc3nc(C(C)C)cs3)CC2)n[nH]c1=O
InChIInChI=1S/C17H27N5OS/c1-4-22-15(19-20-17(22)23)9-13-5-7-21(8-6-13)10-16-18-14(11-24-16)12(2)3/h11-13H,4-10H2,1-3H3,(H,20,23)
InChIKeyINCYZVKATFFXKP-UHFFFAOYSA-N
XLogP2.63
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 50974838) is 4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is CCn1c(CC2CCN(Cc3nc(C(C)C)cs3)CC2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is INCYZVKATFFXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-4-22-15(19-20-17(22)23)9-13-5-7-21(8-6-13)10-16-18-14(11-24-16)12(2)3/h11-13H,4-10H2,1-3H3,(H,20,23).
What are the key properties of 4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 349.50 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50974838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).