4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one

C18H22N4O2S — CID 90540609

IUPAC4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)/C=C/c3cccs3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C18H22N4O2S/c1-20-18(24)22(14-4-5-14)17(19-20)13-8-10-21(11-9-13)16(23)7-6-15-3-2-12-25-15/h2-3,6-7,12-14H,4-5,8-11H2,1H3/b7-6+
InChIKeyAFUVODKLNBHSBL-VOTSOKGWSA-N
MW358.47 g/mol
LogP2.40
Rot. Bonds4

About 4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one

4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 90540609) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID90540609
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)/C=C/c3cccs3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C18H22N4O2S/c1-20-18(24)22(14-4-5-14)17(19-20)13-8-10-21(11-9-13)16(23)7-6-15-3-2-12-25-15/h2-3,6-7,12-14H,4-5,8-11H2,1H3/b7-6+
InChIKeyAFUVODKLNBHSBL-VOTSOKGWSA-N
XLogP2.40
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 90540609) is 4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)/C=C/c3cccs3)CC2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is AFUVODKLNBHSBL-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-20-18(24)22(14-4-5-14)17(19-20)13-8-10-21(11-9-13)16(23)7-6-15-3-2-12-25-15/h2-3,6-7,12-14H,4-5,8-11H2,1H3/b7-6+.
What are the key properties of 4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 358.47 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methyl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 90540609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).