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

C11H14ClN5O — CID 66274915

IUPAC7-[2-chloroethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(CCCl)C2CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H14ClN5O/c1-7-13-9(16(5-4-12)8-2-3-8)6-10-14-15-11(18)17(7)10/h6,8H,2-5H2,1H3,(H,15,18)
InChIKeyZRKFJJHSUBGBAO-UHFFFAOYSA-N
MW267.72 g/mol
LogP0.93
Rot. Bonds4

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

7-[2-chloroethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66274915) has the molecular formula C11H14ClN5O and a molecular weight of 267.72 g/mol. Its IUPAC name is 7-[2-chloroethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-chloroethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66274915
Molecular FormulaC11H14ClN5O
Molecular Weight267.72 g/mol
Exact Mass267.09
IUPAC Name7-[2-chloroethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(CCCl)C2CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H14ClN5O/c1-7-13-9(16(5-4-12)8-2-3-8)6-10-14-15-11(18)17(7)10/h6,8H,2-5H2,1H3,(H,15,18)
InChIKeyZRKFJJHSUBGBAO-UHFFFAOYSA-N
XLogP0.93
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 50.93
H-Bond Donors ≤ 51
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-[2-chloroethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-chloroethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66274915) is 7-[2-chloroethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-chloroethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-chloroethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N(CCCl)C2CC2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[2-chloroethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ZRKFJJHSUBGBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O/c1-7-13-9(16(5-4-12)8-2-3-8)6-10-14-15-11(18)17(7)10/h6,8H,2-5H2,1H3,(H,15,18).
What are the key properties of 7-[2-chloroethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-chloroethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 267.72 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloroethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66274915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).