6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one

C10H12ClN5O — CID 114582074

IUPAC6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
SMILESCCCn1ncnc1Cn1cnc(Cl)cc1=O
InChIInChI=1S/C10H12ClN5O/c1-2-3-16-9(12-6-14-16)5-15-7-13-8(11)4-10(15)17/h4,6-7H,2-3,5H2,1H3
InChIKeyPQKSFYDHRKAMIR-UHFFFAOYSA-N
MW253.69 g/mol
LogP0.95
Rot. Bonds4

About 6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one

6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one (PubChem CID 114582074) has the molecular formula C10H12ClN5O and a molecular weight of 253.69 g/mol. Its IUPAC name is 6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
PubChem CID114582074
Molecular FormulaC10H12ClN5O
Molecular Weight253.69 g/mol
Exact Mass253.07
IUPAC Name6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
SMILESCCCn1ncnc1Cn1cnc(Cl)cc1=O
InChIInChI=1S/C10H12ClN5O/c1-2-3-16-9(12-6-14-16)5-15-7-13-8(11)4-10(15)17/h4,6-7H,2-3,5H2,1H3
InChIKeyPQKSFYDHRKAMIR-UHFFFAOYSA-N
XLogP0.95
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one (CID 114582074) is 6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one is CCCn1ncnc1Cn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
The InChIKey is PQKSFYDHRKAMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O/c1-2-3-16-9(12-6-14-16)5-15-7-13-8(11)4-10(15)17/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?
6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one has a molecular weight of 253.69 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114582074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).