6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H14ClN5O — CID 1243494

IUPAC6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccccc1CNc1nc2nc(C)c(Cl)c(=O)n2[nH]1
InChIInChI=1S/C14H14ClN5O/c1-8-5-3-4-6-10(8)7-16-13-18-14-17-9(2)11(15)12(21)20(14)19-13/h3-6H,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyKVCNBDSVVPWDPJ-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.30
Rot. Bonds3

About 6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 1243494) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID1243494
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccccc1CNc1nc2nc(C)c(Cl)c(=O)n2[nH]1
InChIInChI=1S/C14H14ClN5O/c1-8-5-3-4-6-10(8)7-16-13-18-14-17-9(2)11(15)12(21)20(14)19-13/h3-6H,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyKVCNBDSVVPWDPJ-UHFFFAOYSA-N
XLogP2.30
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 1243494) is 6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccccc1CNc1nc2nc(C)c(Cl)c(=O)n2[nH]1.
What is the InChIKey of 6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KVCNBDSVVPWDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c1-8-5-3-4-6-10(8)7-16-13-18-14-17-9(2)11(15)12(21)20(14)19-13/h3-6H,7H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 303.75 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-2-[(2-methylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 1243494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).