2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one

C13H25FN4O2 — CID 70989622

IUPAC2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCCCN(CC)CC(F)Cn1nc(C)n(CCO)c1=O
InChIInChI=1S/C13H25FN4O2/c1-4-6-16(5-2)9-12(14)10-18-13(20)17(7-8-19)11(3)15-18/h12,19H,4-10H2,1-3H3
InChIKeyJQRUBPCDPQELTR-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.42
Rot. Bonds9

About 2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one

2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 70989622) has the molecular formula C13H25FN4O2 and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID70989622
Molecular FormulaC13H25FN4O2
Molecular Weight288.37 g/mol
Exact Mass288.20
IUPAC Name2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCCCN(CC)CC(F)Cn1nc(C)n(CCO)c1=O
InChIInChI=1S/C13H25FN4O2/c1-4-6-16(5-2)9-12(14)10-18-13(20)17(7-8-19)11(3)15-18/h12,19H,4-10H2,1-3H3
InChIKeyJQRUBPCDPQELTR-UHFFFAOYSA-N
XLogP0.42
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(Fluoromethyl)-4-(2-hydroxyethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642296
4-(2,2-Difluoroethyl)-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154993471
2-Butan-2-yl-5-(fluoromethyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-one
CID 160898501
3-(fluoromethyl)-1-(2-hydroxyethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953635
1-(3-fluoro-2-hydroxypropyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 165606268
Ethane;5-ethyl-4-(1-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 141816860
4-Ethyl-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642132
5-(Hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642315
2,4-Diethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 154642321
2-Tert-butyl-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 155223163
4-Ethyl-2-hexyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 155223187
2-Tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one
CID 164708137

Frequently Asked Questions

What is the IUPAC name of 2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one (CID 70989622) is 2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one is CCCN(CC)CC(F)Cn1nc(C)n(CCO)c1=O.
What is the InChIKey of 2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is JQRUBPCDPQELTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN4O2/c1-4-6-16(5-2)9-12(14)10-18-13(20)17(7-8-19)11(3)15-18/h12,19H,4-10H2,1-3H3.
What are the key properties of 2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one?
2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 288.37 g/mol, XLogP of 0.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 70989622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).