4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one

C16H14Cl2N6O — CID 136506506

IUPAC4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(-n2nc(NCC3CC3)nc2-c2cccc(Cl)c2Cl)nc[nH]1
InChIInChI=1S/C16H14Cl2N6O/c17-11-3-1-2-10(14(11)18)15-22-16(19-7-9-4-5-9)23-24(15)12-6-13(25)21-8-20-12/h1-3,6,8-9H,4-5,7H2,(H,19,23)(H,20,21,25)
InChIKeyJSFVADNGGUDGIQ-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.15
Rot. Bonds5

About 4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one

4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one (PubChem CID 136506506) has the molecular formula C16H14Cl2N6O and a molecular weight of 377.24 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one
PubChem CID136506506
Molecular FormulaC16H14Cl2N6O
Molecular Weight377.24 g/mol
Exact Mass376.06
IUPAC Name4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(-n2nc(NCC3CC3)nc2-c2cccc(Cl)c2Cl)nc[nH]1
InChIInChI=1S/C16H14Cl2N6O/c17-11-3-1-2-10(14(11)18)15-22-16(19-7-9-4-5-9)23-24(15)12-6-13(25)21-8-20-12/h1-3,6,8-9H,4-5,7H2,(H,19,23)(H,20,21,25)
InChIKeyJSFVADNGGUDGIQ-UHFFFAOYSA-N
XLogP3.15
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one (CID 136506506) is 4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one is O=c1cc(-n2nc(NCC3CC3)nc2-c2cccc(Cl)c2Cl)nc[nH]1.
What is the InChIKey of 4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one?
The InChIKey is JSFVADNGGUDGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N6O/c17-11-3-1-2-10(14(11)18)15-22-16(19-7-9-4-5-9)23-24(15)12-6-13(25)21-8-20-12/h1-3,6,8-9H,4-5,7H2,(H,19,23)(H,20,21,25).
What are the key properties of 4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one?
4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one has a molecular weight of 377.24 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethylamino)-5-(2,3-dichlorophenyl)-1,2,4-triazol-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136506506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).