4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one

C12H22N4O — CID 50984174

IUPAC4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one
SMILESCN(C)Cc1n[nH]c(=O)n1CC1CCCCC1
InChIInChI=1S/C12H22N4O/c1-15(2)9-11-13-14-12(17)16(11)8-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,14,17)
InChIKeyCKJOFQKRBNKTNV-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.21
Rot. Bonds4

About 4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one

4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50984174) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one
PubChem CID50984174
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one
SMILESCN(C)Cc1n[nH]c(=O)n1CC1CCCCC1
InChIInChI=1S/C12H22N4O/c1-15(2)9-11-13-14-12(17)16(11)8-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,14,17)
InChIKeyCKJOFQKRBNKTNV-UHFFFAOYSA-N
XLogP1.21
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclohexylmethyl)-5-(1-methylpiperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50955538
4-(cyclohexylmethyl)-5-[(methylamino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50969424
4-(cyclohexylmethyl)-5-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50976295
7-(Cyclohexylmethyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 110197867
5-(aminomethyl)-4-[(1S)-1-cyclohexylethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50953206
N-{[4-(cyclohexylmethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide
CID 50983192
4-[(1S)-1-cyclohexylethyl]-5-cyclopropyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50962934
4-[(1S)-1-cyclohexylethyl]-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50973166
3-(1-aminocyclohexyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 81479712
3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one
CID 81479713
3-(1-aminocyclohexyl)-4-cyclohexyl-1H-1,2,4-triazol-5-one
CID 81480113
3-(1-aminocyclohexyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81480300

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one (CID 50984174) is 4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one is CN(C)Cc1n[nH]c(=O)n1CC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is CKJOFQKRBNKTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-15(2)9-11-13-14-12(17)16(11)8-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,14,17).
What are the key properties of 4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one?
4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 238.33 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-[(dimethylamino)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50984174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).