4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one

C6H9N3O — CID 156798082

IUPAC4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1CC1
InChIInChI=1S/C6H9N3O/c10-6-8-7-4-9(6)3-5-1-2-5/h4-5H,1-3H2,(H,8,10)
InChIKeyMAPDDKWVQPNZCA-UHFFFAOYSA-N
MW139.16 g/mol
LogP-0.02
Rot. Bonds2

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

4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 156798082) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID156798082
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1CC1
InChIInChI=1S/C6H9N3O/c10-6-8-7-4-9(6)3-5-1-2-5/h4-5H,1-3H2,(H,8,10)
InChIKeyMAPDDKWVQPNZCA-UHFFFAOYSA-N
XLogP-0.02
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one (CID 156798082) is 4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is MAPDDKWVQPNZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c10-6-8-7-4-9(6)3-5-1-2-5/h4-5H,1-3H2,(H,8,10).
What are the key properties of 4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one?
4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 139.16 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 156798082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).