7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H16ClN5O — CID 66281581

IUPAC7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(C)CC(CCl)Nc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C11H16ClN5O/c1-7(2)3-8(5-12)14-9-4-10-15-16-11(18)17(10)6-13-9/h4,6-8,14H,3,5H2,1-2H3,(H,16,18)
InChIKeyCGVKVQPOTAWPCI-UHFFFAOYSA-N
MW269.74 g/mol
LogP1.48
Rot. Bonds5

About 7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281581) has the molecular formula C11H16ClN5O and a molecular weight of 269.74 g/mol. Its IUPAC name is 7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281581
Molecular FormulaC11H16ClN5O
Molecular Weight269.74 g/mol
Exact Mass269.10
IUPAC Name7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(C)CC(CCl)Nc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C11H16ClN5O/c1-7(2)3-8(5-12)14-9-4-10-15-16-11(18)17(10)6-13-9/h4,6-8,14H,3,5H2,1-2H3,(H,16,18)
InChIKeyCGVKVQPOTAWPCI-UHFFFAOYSA-N
XLogP1.48
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 51.48
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-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281581) is 7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CC(C)CC(CCl)Nc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is CGVKVQPOTAWPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O/c1-7(2)3-8(5-12)14-9-4-10-15-16-11(18)17(10)6-13-9/h4,6-8,14H,3,5H2,1-2H3,(H,16,18).
What are the key properties of 7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 269.74 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).