5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H17ClN6O — CID 53207972

IUPAC5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CNc2ccccc2)nc2nc(NCc3ccccc3Cl)[nH]n12
InChIInChI=1S/C19H17ClN6O/c20-16-9-5-4-6-13(16)11-22-18-24-19-23-15(10-17(27)26(19)25-18)12-21-14-7-2-1-3-8-14/h1-10,21H,11-12H2,(H2,22,23,24,25)
InChIKeyFUSVLVLDGSGFIE-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.30
Rot. Bonds6

About 5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53207972) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is 5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53207972
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CNc2ccccc2)nc2nc(NCc3ccccc3Cl)[nH]n12
InChIInChI=1S/C19H17ClN6O/c20-16-9-5-4-6-13(16)11-22-18-24-19-23-15(10-17(27)26(19)25-18)12-21-14-7-2-1-3-8-14/h1-10,21H,11-12H2,(H2,22,23,24,25)
InChIKeyFUSVLVLDGSGFIE-UHFFFAOYSA-N
XLogP3.30
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53207972) is 5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CNc2ccccc2)nc2nc(NCc3ccccc3Cl)[nH]n12.
What is the InChIKey of 5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FUSVLVLDGSGFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O/c20-16-9-5-4-6-13(16)11-22-18-24-19-23-15(10-17(27)26(19)25-18)12-21-14-7-2-1-3-8-14/h1-10,21H,11-12H2,(H2,22,23,24,25).
What are the key properties of 5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 380.84 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anilinomethyl)-2-[(2-chlorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53207972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).