7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C10H14ClN5O — CID 66277078

IUPAC7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCC(C)Cl)cc2n[nH]c(=O)n12
InChIInChI=1S/C10H14ClN5O/c1-6(11)3-4-12-8-5-9-14-15-10(17)16(9)7(2)13-8/h5-6,12H,3-4H2,1-2H3,(H,15,17)
InChIKeyUTTNXNZCEHBAIT-UHFFFAOYSA-N
MW255.71 g/mol
LogP1.16
Rot. Bonds4

About 7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66277078) has the molecular formula C10H14ClN5O and a molecular weight of 255.71 g/mol. Its IUPAC name is 7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66277078
Molecular FormulaC10H14ClN5O
Molecular Weight255.71 g/mol
Exact Mass255.09
IUPAC Name7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCC(C)Cl)cc2n[nH]c(=O)n12
InChIInChI=1S/C10H14ClN5O/c1-6(11)3-4-12-8-5-9-14-15-10(17)16(9)7(2)13-8/h5-6,12H,3-4H2,1-2H3,(H,15,17)
InChIKeyUTTNXNZCEHBAIT-UHFFFAOYSA-N
XLogP1.16
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66277078) is 7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCCC(C)Cl)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is UTTNXNZCEHBAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5O/c1-6(11)3-4-12-8-5-9-14-15-10(17)16(9)7(2)13-8/h5-6,12H,3-4H2,1-2H3,(H,15,17).
What are the key properties of 7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 255.71 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorobutylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66277078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).