[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone

C16H20FN5O — CID 29152428

IUPAC[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(n3cc(CN)nn3)CC2)cc1F
InChIInChI=1S/C16H20FN5O/c1-11-2-3-12(8-15(11)17)16(23)21-6-4-14(5-7-21)22-10-13(9-18)19-20-22/h2-3,8,10,14H,4-7,9,18H2,1H3
InChIKeyMDSKUMTYUOLYAF-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.66
Rot. Bonds3

About [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone

[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 29152428) has the molecular formula C16H20FN5O and a molecular weight of 317.37 g/mol. Its IUPAC name is [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID29152428
Molecular FormulaC16H20FN5O
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC Name[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(n3cc(CN)nn3)CC2)cc1F
InChIInChI=1S/C16H20FN5O/c1-11-2-3-12(8-15(11)17)16(23)21-6-4-14(5-7-21)22-10-13(9-18)19-20-22/h2-3,8,10,14H,4-7,9,18H2,1H3
InChIKeyMDSKUMTYUOLYAF-UHFFFAOYSA-N
XLogP1.66
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone (CID 29152428) is [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC(n3cc(CN)nn3)CC2)cc1F.
What is the InChIKey of [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is MDSKUMTYUOLYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O/c1-11-2-3-12(8-15(11)17)16(23)21-6-4-14(5-7-21)22-10-13(9-18)19-20-22/h2-3,8,10,14H,4-7,9,18H2,1H3.
What are the key properties of [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 317.37 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 29152428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).