1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

C19H31N5O — CID 70741625

IUPAC1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1
InChIInChI=1S/C19H31N5O/c1-2-5-18(25)23-12-8-15(9-13-23)19-21-20-17(24(19)16-6-7-16)14-22-10-3-4-11-22/h15-16H,2-14H2,1H3
InChIKeyYGOHXQRIXZZMPC-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.71
Rot. Bonds6

About 1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (PubChem CID 70741625) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
PubChem CID70741625
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1
InChIInChI=1S/C19H31N5O/c1-2-5-18(25)23-12-8-15(9-13-23)19-21-20-17(24(19)16-6-7-16)14-22-10-3-4-11-22/h15-16H,2-14H2,1H3
InChIKeyYGOHXQRIXZZMPC-UHFFFAOYSA-N
XLogP2.71
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (CID 70741625) is 1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1.
What is the InChIKey of 1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The InChIKey is YGOHXQRIXZZMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-2-5-18(25)23-12-8-15(9-13-23)19-21-20-17(24(19)16-6-7-16)14-22-10-3-4-11-22/h15-16H,2-14H2,1H3.
What are the key properties of 1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one has a molecular weight of 345.49 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 70741625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).