3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one

C8H15N5O — CID 136836568

IUPAC3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESNCC1CCCN(c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C8H15N5O/c9-4-6-2-1-3-13(5-6)7-10-8(14)12-11-7/h6H,1-5,9H2,(H2,10,11,12,14)
InChIKeyKEWBTOPQWYSRBN-UHFFFAOYSA-N
MW197.24 g/mol
LogP-0.73
Rot. Bonds2

About 3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136836568) has the molecular formula C8H15N5O and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136836568
Molecular FormulaC8H15N5O
Molecular Weight197.24 g/mol
Exact Mass197.13
IUPAC Name3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESNCC1CCCN(c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C8H15N5O/c9-4-6-2-1-3-13(5-6)7-10-8(14)12-11-7/h6H,1-5,9H2,(H2,10,11,12,14)
InChIKeyKEWBTOPQWYSRBN-UHFFFAOYSA-N
XLogP-0.73
TPSA90.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136836568) is 3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one is NCC1CCCN(c2n[nH]c(=O)[nH]2)C1.
What is the InChIKey of 3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is KEWBTOPQWYSRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O/c9-4-6-2-1-3-13(5-6)7-10-8(14)12-11-7/h6H,1-5,9H2,(H2,10,11,12,14).
What are the key properties of 3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 197.24 g/mol, XLogP of -0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)piperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136836568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).