1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C15H23N7O2 — CID 99991553

IUPAC1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCn1c(CO)nnc1[C@@H]1CCCN(C(=O)CCCn2cncn2)C1
InChIInChI=1S/C15H23N7O2/c1-20-13(9-23)18-19-15(20)12-4-2-6-21(8-12)14(24)5-3-7-22-11-16-10-17-22/h10-12,23H,2-9H2,1H3/t12-/m1/s1
InChIKeyDIEHDRABPPOBRS-GFCCVEGCSA-N
MW333.40 g/mol
LogP0.09
Rot. Bonds6

About 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 99991553) has the molecular formula C15H23N7O2 and a molecular weight of 333.40 g/mol. Its IUPAC name is 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID99991553
Molecular FormulaC15H23N7O2
Molecular Weight333.40 g/mol
Exact Mass333.19
IUPAC Name1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCn1c(CO)nnc1[C@@H]1CCCN(C(=O)CCCn2cncn2)C1
InChIInChI=1S/C15H23N7O2/c1-20-13(9-23)18-19-15(20)12-4-2-6-21(8-12)14(24)5-3-7-22-11-16-10-17-22/h10-12,23H,2-9H2,1H3/t12-/m1/s1
InChIKeyDIEHDRABPPOBRS-GFCCVEGCSA-N
XLogP0.09
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
CID 99961915
1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 94528437
1-[3-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 124749731
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 125177127
1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
1-[4-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 126448915
4-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 79203756
1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 124980355
1-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hexan-1-one
CID 95866696
5-hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 79199865
1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125021173
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 99991553) is 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is Cn1c(CO)nnc1[C@@H]1CCCN(C(=O)CCCn2cncn2)C1.
What is the InChIKey of 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is DIEHDRABPPOBRS-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H23N7O2/c1-20-13(9-23)18-19-15(20)12-4-2-6-21(8-12)14(24)5-3-7-22-11-16-10-17-22/h10-12,23H,2-9H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 333.40 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 99991553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).