3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate

C13H21FN4O2 — CID 154787736

IUPAC3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate
SMILESCn1cnnc1CC1CCN(C(=O)OCCCF)CC1
InChIInChI=1S/C13H21FN4O2/c1-17-10-15-16-12(17)9-11-3-6-18(7-4-11)13(19)20-8-2-5-14/h10-11H,2-9H2,1H3
InChIKeyQPOAQZPGRXGNPM-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.57
Rot. Bonds5

About 3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate

3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate (PubChem CID 154787736) has the molecular formula C13H21FN4O2 and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate
PubChem CID154787736
Molecular FormulaC13H21FN4O2
Molecular Weight284.34 g/mol
Exact Mass284.16
IUPAC Name3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate
SMILESCn1cnnc1CC1CCN(C(=O)OCCCF)CC1
InChIInChI=1S/C13H21FN4O2/c1-17-10-15-16-12(17)9-11-3-6-18(7-4-11)13(19)20-8-2-5-14/h10-11H,2-9H2,1H3
InChIKeyQPOAQZPGRXGNPM-UHFFFAOYSA-N
XLogP1.57
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 53521953
tert-butyl 4-(5-amino-1-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 91647484
ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70732541
2,2-dimethylpropyl 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70749446
Tert-butyl 4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 170762063
4-Fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid
CID 174192039
tert-butyl (2R,4S)-4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 176173208
tert-butyl (2S,4S)-4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 176173218
tert-butyl (2S,4R)-4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 176173263
Tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 178064838
Tert-butyl 4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 178850770
1-[4-(4-Ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 53549773

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of 3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate (CID 154787736) is 3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for 3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for 3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate is Cn1cnnc1CC1CCN(C(=O)OCCCF)CC1.
What is the InChIKey of 3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate?
The InChIKey is QPOAQZPGRXGNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O2/c1-17-10-15-16-12(17)9-11-3-6-18(7-4-11)13(19)20-8-2-5-14/h10-11H,2-9H2,1H3.
What are the key properties of 3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate?
3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 154787736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).