4-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one

C8H13N3O — CID 18737977

IUPAC4-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCc1nn(C)c(=O)n1C1CC1
InChIInChI=1S/C8H13N3O/c1-3-7-9-10(2)8(12)11(7)6-4-5-6/h6H,3-5H2,1-2H3
InChIKeyPVVYFDGVIWAOOW-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.48
Rot. Bonds2

About 4-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one

4-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 18737977) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID18737977
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name4-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCc1nn(C)c(=O)n1C1CC1
InChIInChI=1S/C8H13N3O/c1-3-7-9-10(2)8(12)11(7)6-4-5-6/h6H,3-5H2,1-2H3
InChIKeyPVVYFDGVIWAOOW-UHFFFAOYSA-N
XLogP0.48
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Cyclopropyl-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 384779
4,5-Diethyl-2-propyl-1,2,4-triazol-3-one
CID 154699959
4-cyclopropyl-1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 20616030
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
4-Butan-2-yl-5-(difluoromethyl)-2-methyl-1,2,4-triazol-3-one
CID 178109489
5-(2,2-Difluoroethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178164675
4-Butan-2-yl-5-(2,2-difluoroethyl)-2-methyl-1,2,4-triazol-3-one
CID 178812654
4-(cyclopropylmethyl)-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953631
4-cyclopropyl-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953632
4-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953670
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-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one (CID 18737977) is 4-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one is CCc1nn(C)c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is PVVYFDGVIWAOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-3-7-9-10(2)8(12)11(7)6-4-5-6/h6H,3-5H2,1-2H3.
What are the key properties of 4-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one?
4-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 167.21 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 18737977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).