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

C6H11N3O2 — CID 142335819

IUPAC3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(CO)n[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-2-3-9-5(4-10)7-8-6(9)11/h10H,2-4H2,1H3,(H,8,11)
InChIKeyCGMOYFGYJQVXKJ-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.53
Rot. Bonds3

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

3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 142335819) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID142335819
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(CO)n[nH]c1=O
InChIInChI=1S/C6H11N3O2/c1-2-3-9-5(4-10)7-8-6(9)11/h10H,2-4H2,1H3,(H,8,11)
InChIKeyCGMOYFGYJQVXKJ-UHFFFAOYSA-N
XLogP-0.53
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-4-(2-hydroxyethyl)-1H-1,2,4-triazol-5-one
CID 389497
5-(Hydroxymethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 57927640
3-(fluoromethyl)-4-(2-hydroxyethyl)-1H-1,2,4-triazol-5-one
CID 154642263
3-(fluoromethyl)-4-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 154642334
4-Ethyl-5-methoxymethyl-2,4-dihydro[1,2,4]triazol-3-one
CID 57927262
3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59296989
3-(hydroxymethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 59296998
4-(1-methoxypropan-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
CID 68316448
3-[(1S)-1-hydroxyethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 97178555
5-(1-Hydroxyethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 130113440
4-Ethyl-5-(hydroxymethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 131212648
4-tert-butyl-3-(hydroxymethyl)-1H-1,2,4-triazol-5-one
CID 134572249

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one (CID 142335819) is 3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(CO)n[nH]c1=O.
What is the InChIKey of 3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is CGMOYFGYJQVXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-2-3-9-5(4-10)7-8-6(9)11/h10H,2-4H2,1H3,(H,8,11).
What are the key properties of 3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one?
3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 157.17 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142335819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).