1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine

C11H17FN4 — CID 170068478

IUPAC1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine
SMILESCNCC1CC(c2nc(C3(F)CC3)n[nH]2)C1
InChIInChI=1S/C11H17FN4/c1-13-6-7-4-8(5-7)9-14-10(16-15-9)11(12)2-3-11/h7-8,13H,2-6H2,1H3,(H,14,15,16)
InChIKeyPQOATNCWYCFETM-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.48
Rot. Bonds4

About 1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine

1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine (PubChem CID 170068478) has the molecular formula C11H17FN4 and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine
PubChem CID170068478
Molecular FormulaC11H17FN4
Molecular Weight224.28 g/mol
Exact Mass224.14
IUPAC Name1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine
SMILESCNCC1CC(c2nc(C3(F)CC3)n[nH]2)C1
InChIInChI=1S/C11H17FN4/c1-13-6-7-4-8(5-7)9-14-10(16-15-9)11(12)2-3-11/h7-8,13H,2-6H2,1H3,(H,14,15,16)
InChIKeyPQOATNCWYCFETM-UHFFFAOYSA-N
XLogP1.48
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidine
CID 47003211
4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine
CID 53192491
4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine dihydrochloride
CID 47002730
3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 61279544
4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine hydrochloride
CID 71758195
4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine hydrochloride
CID 47003210
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine
CID 53192256
rac-5-[(3R,4R)-4-cyclopropylpyrrolidin-3-yl]-3-methyl-1H-1,2,4-triazole dihydrochloride
CID 132342115
4-(3-ethyl-1H-1,2,4-triazol-5-yl)piperidine dihydrochloride
CID 155858502
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2-methylpropyl)piperidine
CID 53192060
3-cyclopropyl-5-(pyrrolidin-3-ylmethyl)-4H-1,2,4-triazole
CID 65978799
(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(2,2-difluoropropyl)piperidine
CID 164633336

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine?
The IUPAC name of 1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine (CID 170068478) is 1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine is CNCC1CC(c2nc(C3(F)CC3)n[nH]2)C1.
What is the InChIKey of 1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine?
The InChIKey is PQOATNCWYCFETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4/c1-13-6-7-4-8(5-7)9-14-10(16-15-9)11(12)2-3-11/h7-8,13H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine?
1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine has a molecular weight of 224.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine is sourced from PubChem (CID 170068478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).