(3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone

C22H21FN6O — CID 56574130

IUPAC(3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone
SMILESCc1nc2c3ccccc3nc(N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)n2n1
InChIInChI=1S/C22H21FN6O/c1-14-7-8-16(13-18(14)23)21(30)27-9-11-28(12-10-27)22-25-19-6-4-3-5-17(19)20-24-15(2)26-29(20)22/h3-8,13H,9-12H2,1-2H3
InChIKeyBQQRDRXPDBSCPA-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.00
Rot. Bonds2

About (3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone

(3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone (PubChem CID 56574130) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone
PubChem CID56574130
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name(3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone
SMILESCc1nc2c3ccccc3nc(N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)n2n1
InChIInChI=1S/C22H21FN6O/c1-14-7-8-16(13-18(14)23)21(30)27-9-11-28(12-10-27)22-25-19-6-4-3-5-17(19)20-24-15(2)26-29(20)22/h3-8,13H,9-12H2,1-2H3
InChIKeyBQQRDRXPDBSCPA-UHFFFAOYSA-N
XLogP3.00
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-ethylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone
CID 56575191
1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone
CID 56553992
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
1-ethyl-3-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]quinoxalin-2-one
CID 50837441
(3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
CID 133371548
3-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55847594
3-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]propan-1-ol
CID 56788030
5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 56575856
(4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 42864809
3-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119949487
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
(3-fluoro-4-methylphenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344165

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone (CID 56574130) is (3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone is Cc1nc2c3ccccc3nc(N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)n2n1.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone?
The InChIKey is BQQRDRXPDBSCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-14-7-8-16(13-18(14)23)21(30)27-9-11-28(12-10-27)22-25-19-6-4-3-5-17(19)20-24-15(2)26-29(20)22/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone has a molecular weight of 404.45 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56574130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).