5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one

C9H17N3O2 — CID 154642315

IUPAC5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(CO)nn(C(C)C)c1=O
InChIInChI=1S/C9H17N3O2/c1-4-5-11-8(6-13)10-12(7(2)3)9(11)14/h7,13H,4-6H2,1-3H3
InChIKeyRTUHUOGVKDTAFX-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.53
Rot. Bonds4

About 5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one

5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one (PubChem CID 154642315) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
PubChem CID154642315
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(CO)nn(C(C)C)c1=O
InChIInChI=1S/C9H17N3O2/c1-4-5-11-8(6-13)10-12(7(2)3)9(11)14/h7,13H,4-6H2,1-3H3
InChIKeyRTUHUOGVKDTAFX-UHFFFAOYSA-N
XLogP0.53
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[Ethyl(propyl)amino]-2-fluoropropyl]-4-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-one
CID 70989622
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
2-Tert-butyl-4-(2,2-difluoroethyl)-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 164708136
4,5-Di(propan-2-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 176774013
4-Cyclopropyl-5-(methoxymethyl)-2-methyl-1,2,4-triazol-3-one
CID 18737979
4-Cyclopropyl-2-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-one
CID 20731867
3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59296998
Ethane;5-ethyl-4-(1-hydroxypropyl)-2-methyl-1,2,4-triazol-3-one
CID 141816860
5-(Methoxymethyl)-2-methyl-4-propyl-1,2,4-triazol-3-one
CID 141865635
4-Ethyl-5-(hydroxymethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154642132

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one (CID 154642315) is 5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one is CCCn1c(CO)nn(C(C)C)c1=O.
What is the InChIKey of 5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one?
The InChIKey is RTUHUOGVKDTAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-4-5-11-8(6-13)10-12(7(2)3)9(11)14/h7,13H,4-6H2,1-3H3.
What are the key properties of 5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one?
5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one has a molecular weight of 199.25 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 154642315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).