4,5-diethyl-2-propyl-1,2,4-triazol-3-one

C9H17N3O — CID 154699959

IUPAC4,5-diethyl-2-propyl-1,2,4-triazol-3-one
SMILESCCCn1nc(CC)n(CC)c1=O
InChIInChI=1S/C9H17N3O/c1-4-7-12-9(13)11(6-3)8(5-2)10-12/h4-7H2,1-3H3
InChIKeySLLRYCOTOHVHSM-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.04
Rot. Bonds4

About 4,5-diethyl-2-propyl-1,2,4-triazol-3-one

4,5-diethyl-2-propyl-1,2,4-triazol-3-one (PubChem CID 154699959) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 4,5-diethyl-2-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4,5-diethyl-2-propyl-1,2,4-triazol-3-one
PubChem CID154699959
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name4,5-diethyl-2-propyl-1,2,4-triazol-3-one
SMILESCCCn1nc(CC)n(CC)c1=O
InChIInChI=1S/C9H17N3O/c1-4-7-12-9(13)11(6-3)8(5-2)10-12/h4-7H2,1-3H3
InChIKeySLLRYCOTOHVHSM-UHFFFAOYSA-N
XLogP1.04
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642226
4-Ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one
CID 154993212
2-Tert-butyl-4-ethyl-5-(fluoromethyl)-1,2,4-triazol-3-one
CID 164708132
2-Tert-butyl-5-(fluoromethyl)-4-propyl-1,2,4-triazol-3-one
CID 164708138
2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 173102465
2-(2,2-Difluoroethyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773895
4,5-Di(propan-2-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 176773930
2-(3-Chloropropyl)-4,5-diethyl-1,2,4-triazol-3-one
CID 85831520
1,4-Diethyl-3-methyl-1,2,4-triazol-5-one
CID 129795994
2-Tert-butyl-4-(3-fluoropropyl)-5-methyl-1,2,4-triazol-3-one
CID 91660395
3-(fluoromethyl)-1-methyl-4-(2-methylpropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953642
4-(2-Fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 127000247

Frequently Asked Questions

What is the IUPAC name of 4,5-diethyl-2-propyl-1,2,4-triazol-3-one?
The IUPAC name of 4,5-diethyl-2-propyl-1,2,4-triazol-3-one (CID 154699959) is 4,5-diethyl-2-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4,5-diethyl-2-propyl-1,2,4-triazol-3-one?
The canonical SMILES for 4,5-diethyl-2-propyl-1,2,4-triazol-3-one is CCCn1nc(CC)n(CC)c1=O.
What is the InChIKey of 4,5-diethyl-2-propyl-1,2,4-triazol-3-one?
The InChIKey is SLLRYCOTOHVHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-4-7-12-9(13)11(6-3)8(5-2)10-12/h4-7H2,1-3H3.
What are the key properties of 4,5-diethyl-2-propyl-1,2,4-triazol-3-one?
4,5-diethyl-2-propyl-1,2,4-triazol-3-one has a molecular weight of 183.25 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyl-2-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 154699959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).