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

C10H12ClN5O — CID 66283134

IUPAC7-[2-chloroethyl(cyclopropyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N(CCCl)C3CC3)ncn12
InChIInChI=1S/C10H12ClN5O/c11-3-4-15(7-1-2-7)8-5-9-13-14-10(17)16(9)6-12-8/h5-7H,1-4H2,(H,14,17)
InChIKeyFSGDLQGHSOFFIG-UHFFFAOYSA-N
MW253.69 g/mol
LogP0.63
Rot. Bonds4

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

7-[2-chloroethyl(cyclopropyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283134) has the molecular formula C10H12ClN5O and a molecular weight of 253.69 g/mol. Its IUPAC name is 7-[2-chloroethyl(cyclopropyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-chloroethyl(cyclopropyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283134
Molecular FormulaC10H12ClN5O
Molecular Weight253.69 g/mol
Exact Mass253.07
IUPAC Name7-[2-chloroethyl(cyclopropyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N(CCCl)C3CC3)ncn12
InChIInChI=1S/C10H12ClN5O/c11-3-4-15(7-1-2-7)8-5-9-13-14-10(17)16(9)6-12-8/h5-7H,1-4H2,(H,14,17)
InChIKeyFSGDLQGHSOFFIG-UHFFFAOYSA-N
XLogP0.63
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 50.63
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]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-chloroethyl(cyclopropyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283134) is 7-[2-chloroethyl(cyclopropyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-chloroethyl(cyclopropyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-chloroethyl(cyclopropyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(N(CCCl)C3CC3)ncn12.
What is the InChIKey of 7-[2-chloroethyl(cyclopropyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is FSGDLQGHSOFFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O/c11-3-4-15(7-1-2-7)8-5-9-13-14-10(17)16(9)6-12-8/h5-7H,1-4H2,(H,14,17).
What are the key properties of 7-[2-chloroethyl(cyclopropyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-chloroethyl(cyclopropyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 253.69 g/mol, XLogP of 0.63, 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]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).