2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one

C10H19N3O2 — CID 164708137

IUPAC2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(CO)nn(C(C)(C)C)c1=O
InChIInChI=1S/C10H19N3O2/c1-5-6-12-8(7-14)11-13(9(12)15)10(2,3)4/h14H,5-7H2,1-4H3
InChIKeyGZCBQZGQUZXOHO-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.70
Rot. Bonds3

About 2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one

2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one (PubChem CID 164708137) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one
PubChem CID164708137
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(CO)nn(C(C)(C)C)c1=O
InChIInChI=1S/C10H19N3O2/c1-5-6-12-8(7-14)11-13(9(12)15)10(2,3)4/h14H,5-7H2,1-4H3
InChIKeyGZCBQZGQUZXOHO-UHFFFAOYSA-N
XLogP0.70
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Tert-butyl-4-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-one
CID 75522136
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-tert-butyl-2-[(2S)-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 124088354
4-tert-butyl-2-[(2R)-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 130261459
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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one (CID 164708137) is 2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one is CCCn1c(CO)nn(C(C)(C)C)c1=O.
What is the InChIKey of 2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one?
The InChIKey is GZCBQZGQUZXOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-5-6-12-8(7-14)11-13(9(12)15)10(2,3)4/h14H,5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one?
2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one has a molecular weight of 213.28 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(hydroxymethyl)-4-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 164708137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).