6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one

C7H11N3O — CID 171101109

IUPAC6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(C(C)C)[nH]c1=O
InChIInChI=1S/C7H11N3O/c1-4(2)6-8-7(11)5(3)9-10-6/h4H,1-3H3,(H,8,10,11)
InChIKeyXXQPVMQXZWSTFU-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.60
Rot. Bonds1

About 6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one

6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one (PubChem CID 171101109) has the molecular formula C7H11N3O and a molecular weight of 153.18 g/mol. Its IUPAC name is 6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one
PubChem CID171101109
Molecular FormulaC7H11N3O
Molecular Weight153.18 g/mol
Exact Mass153.09
IUPAC Name6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(C(C)C)[nH]c1=O
InChIInChI=1S/C7H11N3O/c1-4(2)6-8-7(11)5(3)9-10-6/h4H,1-3H3,(H,8,10,11)
InChIKeyXXQPVMQXZWSTFU-UHFFFAOYSA-N
XLogP0.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one (CID 171101109) is 6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one is Cc1nnc(C(C)C)[nH]c1=O.
What is the InChIKey of 6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one?
The InChIKey is XXQPVMQXZWSTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-4(2)6-8-7(11)5(3)9-10-6/h4H,1-3H3,(H,8,10,11).
What are the key properties of 6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one?
6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one has a molecular weight of 153.18 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-propan-2-yl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 171101109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).