4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one

C20H35N3O2 — CID 134225887

IUPAC4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1C1CC(OC2CCCCCCCCCCCC2)C1
InChIInChI=1S/C20H35N3O2/c1-16-21-22-20(24)23(16)17-14-19(15-17)25-18-12-10-8-6-4-2-3-5-7-9-11-13-18/h17-19H,2-15H2,1H3,(H,22,24)
InChIKeySZILWHISGXJXLY-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.66
Rot. Bonds3

About 4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one

4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 134225887) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID134225887
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1C1CC(OC2CCCCCCCCCCCC2)C1
InChIInChI=1S/C20H35N3O2/c1-16-21-22-20(24)23(16)17-14-19(15-17)25-18-12-10-8-6-4-2-3-5-7-9-11-13-18/h17-19H,2-15H2,1H3,(H,22,24)
InChIKeySZILWHISGXJXLY-UHFFFAOYSA-N
XLogP4.66
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclopentyl-3-[(1S)-2,2-dimethylcyclopropyl]-1H-1,2,4-triazol-5-one
CID 95126083
3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one
CID 102655163
1,4-bis[(4-cyclohexyloxycyclohexyl)oxy]cyclohexane
CID 140552812
cyclobutyloxycyclohexane
CID 89332762
3-(1-aminocyclohexyl)-4-cyclopentyl-1H-1,2,4-triazol-5-one
CID 81479713
4-cyclohexyl-3-[(3S)-1-methylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95138262
3-cyclohexyl-4-methyl-1H-1,2,4-triazol-5-one
CID 126953783
3-bromo-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 18947673
3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one
CID 62093617
CID 173424592
CID 173424592
7-(cyclooctylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283149
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115648676

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one (CID 134225887) is 4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1C1CC(OC2CCCCCCCCCCCC2)C1.
What is the InChIKey of 4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is SZILWHISGXJXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-16-21-22-20(24)23(16)17-14-19(15-17)25-18-12-10-8-6-4-2-3-5-7-9-11-13-18/h17-19H,2-15H2,1H3,(H,22,24).
What are the key properties of 4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one?
4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 349.52 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclotridecyloxycyclobutyl)-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 134225887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).