1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one

C20H21ClN4O2 — CID 1296985

IUPAC1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C20H21ClN4O2/c1-3-4-18(26)25-20(22-13-14-5-11-17(27-2)12-6-14)23-19(24-25)15-7-9-16(21)10-8-15/h5-12H,3-4,13H2,1-2H3,(H,22,23,24)
InChIKeyAGFIAFWHSKRXNM-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.66
Rot. Bonds7

About 1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one

1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one (PubChem CID 1296985) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
PubChem CID1296985
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C20H21ClN4O2/c1-3-4-18(26)25-20(22-13-14-5-11-17(27-2)12-6-14)23-19(24-25)15-7-9-16(21)10-8-15/h5-12H,3-4,13H2,1-2H3,(H,22,23,24)
InChIKeyAGFIAFWHSKRXNM-UHFFFAOYSA-N
XLogP4.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one (CID 1296985) is 1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one is CCCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(OC)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
The InChIKey is AGFIAFWHSKRXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-3-4-18(26)25-20(22-13-14-5-11-17(27-2)12-6-14)23-19(24-25)15-7-9-16(21)10-8-15/h5-12H,3-4,13H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one has a molecular weight of 384.87 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one is sourced from PubChem (CID 1296985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).