1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C19H30N6O — CID 87052141

IUPAC1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCCCn1cnnc1C1CCCCN1C(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C19H30N6O/c1-5-11-24-13-20-21-19(24)17-8-6-7-12-25(17)18(26)10-9-16-14(2)22-23(4)15(16)3/h13,17H,5-12H2,1-4H3
InChIKeyZLQCTFLZDSFXGA-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.72
Rot. Bonds6

About 1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 87052141) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID87052141
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCCCn1cnnc1C1CCCCN1C(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C19H30N6O/c1-5-11-24-13-20-21-19(24)17-8-6-7-12-25(17)18(26)10-9-16-14(2)22-23(4)15(16)3/h13,17H,5-12H2,1-4H3
InChIKeyZLQCTFLZDSFXGA-UHFFFAOYSA-N
XLogP2.72
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 87052141) is 1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is CCCn1cnnc1C1CCCCN1C(=O)CCc1c(C)nn(C)c1C.
What is the InChIKey of 1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is ZLQCTFLZDSFXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-5-11-24-13-20-21-19(24)17-8-6-7-12-25(17)18(26)10-9-16-14(2)22-23(4)15(16)3/h13,17H,5-12H2,1-4H3.
What are the key properties of 1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 358.49 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 87052141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).