5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one

C7H13N3O2 — CID 137002953

IUPAC5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCOCCCc1nn(C)c(=O)[nH]1
InChIInChI=1S/C7H13N3O2/c1-10-7(11)8-6(9-10)4-3-5-12-2/h3-5H2,1-2H3,(H,8,9,11)
InChIKeyCKUWYRPBCRMGJS-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.31
Rot. Bonds4

About 5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one

5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 137002953) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID137002953
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCOCCCc1nn(C)c(=O)[nH]1
InChIInChI=1S/C7H13N3O2/c1-10-7(11)8-6(9-10)4-3-5-12-2/h3-5H2,1-2H3,(H,8,9,11)
InChIKeyCKUWYRPBCRMGJS-UHFFFAOYSA-N
XLogP-0.31
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propyl methanesulfonate
CID 136638429
2-methyl-5-propyl-4H-1,2,4-triazol-3-one
CID 148778116
5-(3-hydroxypropyl)-1,2-dimethyl-4H-1,2,4-triazol-1-ium-3-one
CID 163950501
3-(3-Methoxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136272084
5-(3-hydroxypropyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 136965959
2-ethyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
CID 136965981

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one (CID 137002953) is 5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one is COCCCc1nn(C)c(=O)[nH]1.
What is the InChIKey of 5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is CKUWYRPBCRMGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-10-7(11)8-6(9-10)4-3-5-12-2/h3-5H2,1-2H3,(H,8,9,11).
What are the key properties of 5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one?
5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 171.20 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropyl)-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137002953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).