4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one

C13H16ClN3O3 — CID 50977600

IUPAC4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cl)cc1-n1c(COC(C)C)n[nH]c1=O
InChIInChI=1S/C13H16ClN3O3/c1-8(2)20-7-12-15-16-13(18)17(12)10-6-9(14)4-5-11(10)19-3/h4-6,8H,7H2,1-3H3,(H,16,18)
InChIKeyDAPFMSHRIPMXAL-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.15
Rot. Bonds5

About 4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one

4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50977600) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one
PubChem CID50977600
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cl)cc1-n1c(COC(C)C)n[nH]c1=O
InChIInChI=1S/C13H16ClN3O3/c1-8(2)20-7-12-15-16-13(18)17(12)10-6-9(14)4-5-11(10)19-3/h4-6,8H,7H2,1-3H3,(H,16,18)
InChIKeyDAPFMSHRIPMXAL-UHFFFAOYSA-N
XLogP2.15
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one (CID 50977600) is 4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one is COc1ccc(Cl)cc1-n1c(COC(C)C)n[nH]c1=O.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is DAPFMSHRIPMXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-8(2)20-7-12-15-16-13(18)17(12)10-6-9(14)4-5-11(10)19-3/h4-6,8H,7H2,1-3H3,(H,16,18).
What are the key properties of 4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one?
4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 297.74 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)-3-(propan-2-yloxymethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50977600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).