ethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one

C9H19N3O2 — CID 178109069

IUPACethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCC.CC(O)Cc1nn(C)c(=O)n1C
InChIInChI=1S/C7H13N3O2.C2H6/c1-5(11)4-6-8-10(3)7(12)9(6)2;1-2/h5,11H,4H2,1-3H3;1-2H3
InChIKeyJCVTZYHDHCEDJJ-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.07
Rot. Bonds2

About ethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one

ethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one (PubChem CID 178109069) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is ethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Nameethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one
PubChem CID178109069
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Nameethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCC.CC(O)Cc1nn(C)c(=O)n1C
InChIInChI=1S/C7H13N3O2.C2H6/c1-5(11)4-6-8-10(3)7(12)9(6)2;1-2/h5,11H,4H2,1-3H3;1-2H3
InChIKeyJCVTZYHDHCEDJJ-UHFFFAOYSA-N
XLogP0.07
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-Dimethyl-5-(2-propan-2-yloxyethyl)-1,2,4-triazol-3-one
CID 22973893
4-Ethyl-5-(3-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 57927423
Ethane;5-ethyl-4-(1-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 141816860
2-(3-Hydroxypropyl)-4,5-dimethyl-1,2,4-triazol-3-one
CID 143847984
5-(2-Hydroxypropyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178108825
5-(2-Hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one
CID 178109070
4-Ethyl-5-(2-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 178164905
5-Ethyl-4-(1-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 141816861

Frequently Asked Questions

What is the IUPAC name of ethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of ethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one (CID 178109069) is ethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for ethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for ethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one is CC.CC(O)Cc1nn(C)c(=O)n1C.
What is the InChIKey of ethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The InChIKey is JCVTZYHDHCEDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2.C2H6/c1-5(11)4-6-8-10(3)7(12)9(6)2;1-2/h5,11H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one?
ethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one has a molecular weight of 201.27 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(2-hydroxypropyl)-2,4-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 178109069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).