4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one

C8H13N3O — CID 22973885

IUPAC4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1CC1CC1
InChIInChI=1S/C8H13N3O/c1-6-9-10(2)8(12)11(6)5-7-3-4-7/h7H,3-5H2,1-2H3
InChIKeyBLNOELPIHRSGPO-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.30
Rot. Bonds2

About 4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one

4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 22973885) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one
PubChem CID22973885
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1CC1CC1
InChIInChI=1S/C8H13N3O/c1-6-9-10(2)8(12)11(6)5-7-3-4-7/h7H,3-5H2,1-2H3
InChIKeyBLNOELPIHRSGPO-UHFFFAOYSA-N
XLogP0.30
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 ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one (CID 22973885) is 4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(C)c(=O)n1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is BLNOELPIHRSGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-6-9-10(2)8(12)11(6)5-7-3-4-7/h7H,3-5H2,1-2H3.
What are the key properties of 4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one?
4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 167.21 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-2,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 22973885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).