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

C18H27N7O — CID 72845474

IUPAC1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1
InChIInChI=1S/C18H27N7O/c1-18(2,3)17(26)23-8-6-13(7-9-23)16-22-21-15(25(16)14-4-5-14)10-24-12-19-11-20-24/h11-14H,4-10H2,1-3H3
InChIKeyARRVFQJMPDCNOJ-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.00
Rot. Bonds4

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

1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 72845474) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID72845474
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1
InChIInChI=1S/C18H27N7O/c1-18(2,3)17(26)23-8-6-13(7-9-23)16-22-21-15(25(16)14-4-5-14)10-24-12-19-11-20-24/h11-14H,4-10H2,1-3H3
InChIKeyARRVFQJMPDCNOJ-UHFFFAOYSA-N
XLogP2.00
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 72862911
ethyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72889436
4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine
CID 72876501
1-[4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 84600198
3-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridazine
CID 72883483
4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine
CID 72912999
1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
CID 171153286
1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 72851332
1-(2,2-dimethylpropyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72912481
2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72872754
(3-hydroxyphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72922259
[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 72915871

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 72845474) is 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1.
What is the InChIKey of 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ARRVFQJMPDCNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-18(2,3)17(26)23-8-6-13(7-9-23)16-22-21-15(25(16)14-4-5-14)10-24-12-19-11-20-24/h11-14H,4-10H2,1-3H3.
What are the key properties of 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 357.46 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 72845474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).