3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

C13H22N4O — CID 102655328

IUPAC3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNCC1(Cc2n[nH]c(=O)n2C2CC2)CCCCC1
InChIInChI=1S/C13H22N4O/c14-9-13(6-2-1-3-7-13)8-11-15-16-12(18)17(11)10-4-5-10/h10H,1-9,14H2,(H,16,18)
InChIKeyYFTXHTYEUHRXKB-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.36
Rot. Bonds4

About 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 102655328) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID102655328
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNCC1(Cc2n[nH]c(=O)n2C2CC2)CCCCC1
InChIInChI=1S/C13H22N4O/c14-9-13(6-2-1-3-7-13)8-11-15-16-12(18)17(11)10-4-5-10/h10H,1-9,14H2,(H,16,18)
InChIKeyYFTXHTYEUHRXKB-UHFFFAOYSA-N
XLogP1.36
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 102655328) is 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is NCC1(Cc2n[nH]c(=O)n2C2CC2)CCCCC1.
What is the InChIKey of 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is YFTXHTYEUHRXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c14-9-13(6-2-1-3-7-13)8-11-15-16-12(18)17(11)10-4-5-10/h10H,1-9,14H2,(H,16,18).
What are the key properties of 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 250.35 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(aminomethyl)cyclohexyl]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).